Cas no 161249-59-8 (Benzoic acid, 4-(bromomethyl)-3-chloro-, 1,1-dimethylethyl ester)
161249-59-8 structure
Product Name:Benzoic acid, 4-(bromomethyl)-3-chloro-, 1,1-dimethylethyl ester
CAS No:161249-59-8
MF:C12H14BrClO2
MW:305.595362186432
CID:1340933
PubChem ID:19936776
Update Time:2025-04-20
Benzoic acid, 4-(bromomethyl)-3-chloro-, 1,1-dimethylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-(bromomethyl)-3-chloro-, 1,1-dimethylethyl ester
- tert-butyl-4-(bromomethyl)-3-chlorobenzoate
- NPSDMKJMZURGAT-UHFFFAOYSA-N
- DB-097102
- 161249-59-8
- SCHEMBL2480129
-
- Inchi： 1S/C12H14BrClO2/c1-12(2,3)16-11(15)8-4-5-9(7-13)10(14)6-8/h4-6H,7H2,1-3H3
- InChI Key： NPSDMKJMZURGAT-UHFFFAOYSA-N
- SMILES： BrCC1C=CC(=CC=1Cl)C(=O)OC(C)(C)C
Computed Properties
- Exact Mass: 303.98662
- Monoisotopic Mass: 303.98657g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 250
- 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: 3.9
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
Benzoic acid, 4-(bromomethyl)-3-chloro-, 1,1-dimethylethyl ester Related Literature
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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4. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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