Cas no 7498-54-6 (3-Tert-Butylbenzoic acid)
3-Tert-Butylbenzoic acid is a substituted benzoic acid derivative featuring a tert-butyl group at the meta position. This structural modification enhances its steric and electronic properties, making it a valuable intermediate in organic synthesis and pharmaceutical applications. The tert-butyl group imparts increased lipophilicity, which can improve solubility in nonpolar solvents and influence reactivity in coupling or esterification reactions. Its crystalline form ensures high purity and stability under standard storage conditions. The compound is commonly utilized in the preparation of specialty chemicals, agrochemicals, and advanced materials, where its robust aromatic framework and functional group compatibility are advantageous.
3-Tert-Butylbenzoic acid structure
Product Name:3-Tert-Butylbenzoic acid
CAS No:7498-54-6
MF:C11H14O2
MW:178.227663516998
MDL:MFCD01463861
CID:580556
PubChem ID:139037
Update Time:2025-06-11
3-Tert-Butylbenzoic acid Chemical and Physical Properties
Names and Identifiers
-
- Benzoicacid, 3-(1,1-dimethylethyl)-
- 3-(tert-Butyl)benzoic acid
- 3-tert-butylbenzoic acid
- 3-t-butylbenzoic acid
- 3-tert-Butyl-benzoesaeure
- Benzoic acid,3-(1,1-dimethylethyl)
- m-t-butylbenzoic acid
- NSC 407552
- m-tert-Butylbenzoic acid
- 3-tert-Butyl-benzoic acid
- Benzoic acid, 3-(1,1-dimethylethyl)-
- BF4ZW1Y08W
- NSC407552
- PWEJHEZAHNQSHP-UHFFFAOYSA-N
- 3-(1,1-Dimethylethyl)benzoic acid
- SBB052604
- 9172AE
- AK154521
- AB0001
- Benzoicacid, 3-(1,1-dimethylethyl)-;3-(tert-Butyl)benzoic acid
- CL9204
- BENZOIC ACID, M-TERT-BUTYL-
- MFCD01463861
- DTXSID30225941
- NSC-407552
- TS-02481
- AKOS006344195
- Q27274632
- UNII-BF4ZW1Y08W
- SCHEMBL179538
- CS-W021782
- 7498-54-6
- CHEMBL306207
- Z1201621071
- AE-562/12222709
- SY065385
- EN300-91465
- DTXCID60148432
- 3-(tert-Butyl)benzoicacid
- benzoic acid, 3-tert-butyl-
- 3-Tert-Butylbenzoic acid
-
- MDL： MFCD01463861
- Inchi： 1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
- InChI Key： PWEJHEZAHNQSHP-UHFFFAOYSA-N
- SMILES： OC(C1=CC=CC(=C1)C(C)(C)C)=O
Computed Properties
- Exact Mass: 178.09900
- Monoisotopic Mass: 178.099379685g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 191
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.7
- Topological Polar Surface Area: 37.3
Experimental Properties
- Density: 1.056±0.06 g/cm3 (20 oC 760 Torr),
- Melting Point: 127-127.6 oC
- Boiling Point: 304.71°C (estimate)
- Refractive Index: 1.5201 (estimate)
- Solubility: Very slightly soluble (0.32 g/l) (25 o C),
- PSA: 37.30000
- LogP: 2.68230
- pka: 4.20(at 25℃)
3-Tert-Butylbenzoic acid Security Information
- Signal Word：Warning
- Hazard Statement： H302-H315-H319-H335
- Warning Statement： P261-P305+P351+P338
- Hazard Category Code： 36/37/38-22
- Safety Instruction： 22-26-36/37/39
- Storage Condition：Sealed in dry,Room Temperature
3-Tert-Butylbenzoic acid Customs Data
- HS CODE：2916399090
- Customs Data：
China Customs Code:
2916399090Overview:
2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%
Declaration elements:
Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly
Summary:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%
3-Tert-Butylbenzoic acid Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd. | B897198-10g |
3-(tert-Butyl)benzoic acid |
7498-54-6 | ≥95% | 10g |
2,679.30 | 2021-05-17 | |
| CHENG DOU FEI BO YI YAO Technology Co., Ltd. | FC12028-100g |
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$1300 | 2023-09-07 | |
| Matrix Scientific | 082019-500mg |
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7498-54-6 | 97% | 500mg |
$98.00 | 2023-09-10 | |
| Matrix Scientific | 082019-1g |
3-tert-Butylbenzoic acid, 97% |
7498-54-6 | 97% | 1g |
$179.00 | 2023-09-10 | |
| Matrix Scientific | 082019-5g |
3-tert-Butylbenzoic acid, 97% |
7498-54-6 | 97% | 5g |
$456.00 | 2023-09-10 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T94460-1g |
3-(tert-Butyl)benzoic acid |
7498-54-6 | 95% | 1g |
￥146.0 | 2024-07-18 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T94460-5g |
3-(tert-Butyl)benzoic acid |
7498-54-6 | 95% | 5g |
￥719.0 | 2024-07-18 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T94460-250mg |
3-(tert-Butyl)benzoic acid |
7498-54-6 | 95% | 250mg |
￥39.0 | 2024-07-18 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T94460-10g |
3-(tert-Butyl)benzoic acid |
7498-54-6 | 95% | 10g |
￥1434.0 | 2024-07-18 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T94460-100mg |
3-(tert-Butyl)benzoic acid |
7498-54-6 | 95% | 100mg |
￥30.0 | 2024-07-18 |
3-Tert-Butylbenzoic acid Related Literature
-
John B. Shoesmith,Alexander Mackie J. Chem. Soc. 1936 300
-
2. 123. New intermediates and dyes. Part II. Preparation and properties of 4-tert.-butylphthalic anhydride. Orientation of its condensation products with benzenoid hydrocarbonsBrian W. Larner,Arnold T. Peters J. Chem. Soc. 1952 680
-
3. 851. The preparation of some alkyl-substituted benzoic acidsMalcolm Crawford,F. H. C. Stewart J. Chem. Soc. 1952 4443
-
4. Homolytic aromatic substitution. Part VII. Partial rate factors for the phenylation of tert.-butylbenzene and p-di-tert.-butylbenzeneJ. I. G. Cadogan,D. H. Hey,Gareth H. Williams J. Chem. Soc. 1954 3352
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5. Relationships between nitro group reduction potentials and torsion angles in di-ortho-substituted nitrobenzenes; a crystallographic and oxygen-17 NMR studyMaruta Boyd,Ho H. Lee,Robert F. Anderson,William A. Denny J. Chem. Soc. Perkin Trans. 2 1994 291
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