Cas no 113504-93-1 (5-Isothiocyanato-1,3-benzodioxole)
113504-93-1 structure
Product Name:5-Isothiocyanato-1,3-benzodioxole
CAS No:113504-93-1
MF:C8H5NO2S
MW:179.195800542831
MDL:MFCD00066321
CID:216985
PubChem ID:123593
Update Time:2025-04-19
5-Isothiocyanato-1,3-benzodioxole Chemical and Physical Properties
Names and Identifiers
-
- 5-Isothiocyanatobenzo[d][1,3]dioxole
- 1,3-Benzodioxole,5-isothiocyanato-
- 3,4-Methylenedioxyphenyl isothiocyanate
- 1,3-Benzodioxol-5-yl isothiocyanate
- 5-isothiocyanato-1,3-benzodioxole
- BB_SC-1834
- 5-ISOTHIOCYANATO-BENZO[1,3]DIOXOLE
- 1,3-Benzodioxole,5-isothiocyanato-(9CI)
- benzo[d][1,3]dioxol-5-yl isothiocyanate
- ZINC00158543
- 1,3-Benzodioxole, 5-isothiocyanato-
- 5-Isothiocyanato-1,3-benzodioxole #
- 3,4-methylendioxyphenyl isothiocyanate
- AKOS000111505
- 3,4-methylenedioxyphenyl isothio-cyanate
- 3,4-methylenedioxyphenylisothiocyanate
- A803058
- FT-0606547
- MFCD00066321
- 3,4-Methylenedioxyphenyl isothiocyanate, AldrichCPR
- W-204817
- 5-isothiocyanato-1,3-dioxaindane
- FS-3919
- 5-Isothiocyanato-2H-1,3-Benzodioxole
- DTXSID40150432
- SY062525
- EN300-79684
- 113504-93-1
- SCHEMBL1019410
- ALBB-003060
- STK501677
- G89969
- BBL012569
- DB-021960
- 5-Isothiocyanato-1,3-benzodioxole
-
- MDL： MFCD00066321
- Inchi： 1S/C8H5NO2S/c12-4-9-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
- InChI Key： UVVSPZKAEJHDCY-UHFFFAOYSA-N
- SMILES： S=C=NC1C=CC2=C(C=1)OCO2
Computed Properties
- Exact Mass: 179.00400
- Monoisotopic Mass: 179.004
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 215
- 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
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: nothing
- Topological Polar Surface Area: 62.9A^2
Experimental Properties
- Density: 1.37
- Melting Point: 57 °C
- Boiling Point: 137 °C
- Flash Point: 142 °C
- Refractive Index: 1.646
- PSA: 62.91000
- LogP: 2.14960
- Sensitiveness: Lachrymatory
5-Isothiocyanato-1,3-benzodioxole Security Information
- Hazard Statement： Toxic/Lachrymatory/Keep cold
- Hazardous Material transportation number：UN 2811
- Hazard Category Code： 20/21/22-36/37/38
- Safety Instruction： S26; S36/37/39
-
Hazardous Material Identification：
- HazardClass：IRRITANT
- Risk Phrases：R20/21/22
- Safety Term：S26;S36/37/39
- Storage Condition：Keep cold
5-Isothiocyanato-1,3-benzodioxole Customs Data
- HS CODE：2932999099
- Customs Data：
China Customs Code:
2932999099Overview:
2932999099. Other heterocyclic compounds containing only oxygen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%
Declaration elements:
Product Name, component content, use to
Summary:
2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
5-Isothiocyanato-1,3-benzodioxole Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| TRC | B451505-10mg |
5-Isothiocyanato-1,3-benzodioxole |
113504-93-1 | 10mg |
$ 50.00 | 2022-06-07 | ||
| TRC | B451505-50mg |
5-Isothiocyanato-1,3-benzodioxole |
113504-93-1 | 50mg |
$ 65.00 | 2022-06-07 | ||
| TRC | B451505-100mg |
5-Isothiocyanato-1,3-benzodioxole |
113504-93-1 | 100mg |
$ 80.00 | 2022-06-07 | ||
| Chemenu | CM114520-5g |
5-isothiocyanato-1,3-benzodioxole |
113504-93-1 | 95% | 5g |
$228 | 2021-06-09 | |
| Chemenu | CM114520-10g |
5-isothiocyanato-1,3-benzodioxole |
113504-93-1 | 95% | 10g |
$336 | 2021-06-09 | |
| Chemenu | CM114520-25g |
5-isothiocyanato-1,3-benzodioxole |
113504-93-1 | 95% | 25g |
$750 | 2021-06-09 | |
| Apollo Scientific | OR0625-5g |
1,3-Benzodioxol-5-yl isothiocyanate |
113504-93-1 | 5g |
￡105.00 | 2023-09-02 | ||
| Apollo Scientific | OR0625-25g |
1,3-Benzodioxol-5-yl isothiocyanate |
113504-93-1 | 25g |
￡330.00 | 2023-09-02 | ||
| abcr | AB150118-5 g |
3,4-Methylenedioxyphenyl isothiocyanate, 98%; . |
113504-93-1 | 98% | 5 g |
€201.20 | 2023-07-20 | |
| abcr | AB150118-25 g |
3,4-Methylenedioxyphenyl isothiocyanate, 98%; . |
113504-93-1 | 98% | 25 g |
€638.10 | 2023-07-20 |
5-Isothiocyanato-1,3-benzodioxole Related Literature
-
Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
-
J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
-
Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
-
Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
-
Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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