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1515-20-4 | Benzoic acid, 3-chloro-4-(1,1-dimethylethyl)-
CAS No: 1515-20-4 Catalog No: AG001NDU MDL No:MFCD22054675
Product Description
Catalog Number:
AG001NDU
Chemical Name:
Benzoic acid, 3-chloro-4-(1,1-dimethylethyl)-
CAS Number:
1515-20-4
Molecular Formula:
C11H13ClO2
Molecular Weight:
212.6727
MDL Number:
MFCD22054675
IUPAC Name:
4-tert-butyl-3-chlorobenzoic acid
InChI:
InChI=1S/C11H13ClO2/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12/h4-6H,1-3H3,(H,13,14)
InChI Key:
COFPPRDWGOZYBP-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1)Cl)C(C)(C)C
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
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