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1000341-32-1,MFCD09880197
Catalog No.:AA0000E3
1000341-32-1 | Benzoic acid, 3-chloro-5-(1,1-dimethylethyl)-
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1g
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$389.00
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Technical Information
Catalog Number:
AA0000E3
Chemical Name:
Benzoic acid, 3-chloro-5-(1,1-dimethylethyl)-
CAS Number:
1000341-32-1
Molecular Formula:
C11H13ClO2
Molecular Weight:
212.6727
MDL Number:
MFCD09880197
IUPAC Name:
3-tert-butyl-5-chlorobenzoic acid
InChI:
InChI=1S/C11H13ClO2/c1-11(2,3)8-4-7(10(13)14)5-9(12)6-8/h4-6H,1-3H3,(H,13,14)
InChI Key:
XMGFILMCFURRSS-UHFFFAOYSA-N
SMILES:
Clc1cc(cc(c1)C(C)(C)C)C(=O)O
Properties
Computed Properties
 
Complexity:
220  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.06g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
212.673g/mol
Monoisotopic Mass:
212.06g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7  

Synonyms
 
1000341-32-1 
3-Chloro-5-tert-butylbenzoic acid 
3-(tert-Butyl)-5-chlorobenzoic acid 
DTXSID00646942 
3-tert-butyl-5-chlorobenzoic acid 
ZINC42689522 
W-1078 
Benzoic acid, 3-chloro-5-(1,1-dimethylethyl)- 
Literature
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