2-Isopropylbenzoic acid

CAT: 0926-FI33068-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-FI33068-01Size:5 g

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CAS Number

2438-04-2

MDL Number

MFCD00045836

Smiles

CC (C) c1ccccc1C (=O) O

Molecular Formula

C10H12O2

Molecular Weight

164.2 g/mol

Controlled

Chemical Information

2-Isopropylbenzoic acid

CAS Number	2438-04-2
PubChem CID	17099
IUPAC Name	2-propan-2-ylbenzoic acid
Molecular Formula	C10H12O2
Molecular Weight	164.20
XLogP	2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	163

SMILES

CC(C)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7H,1-2H3,(H,11,12)

InChIKey

BANZVKGLDQDFDV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2438-04-2

CID: 17099

Formula: C10H12O2

MW: 164.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.20
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	164.083729621
Monoisotopic Mass	164.083729621
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	163
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
KBC51585-01	2- (Benzyloxy) -5-isopropylbenzoic acid
FAA65147-01	3-Isopropylbenzoic acid
MEA93039	3-Bromo-5-isopropylbenzoic acid
YAA77294-01	2,2-Dicyclopropylacetic acid
FD29145-01	2,2-Dimethylsuccinic acid
AHA28661-01	2,2-Difluorohexanoic acid
AAA81358-01	2,2-Diethylbutanoic acid
EBA66290-01	2,2-Dimethyloctanoic acid
CAA87473-01	2,2-Dimethyldodecanoic acid
KDA21666-01	2,2-Dimethyltetradecanoic acid

Catalog	Name
OR929391-01	2-Isopropylbenzoic acid
TRC-I824468-500MG	3-Isopropylbenzoic acid
abx188487-01	4-Isopropylbenzoic Acid
OR1098505	4-Bromo-2-isopropylbenzoic acid
OR1081178-01	2-Isopropoxy-5-isopropylbenzoic acid
OR1096478	2-Chloro-5-isopropylbenzoic acid
OR1094199	4- (Benzyloxy) -2-isopropylbenzoic acid
OR1092621	2-Bromo-4-isopropylbenzoic acid
sc-230379	2-Hydroxy-3-isopropylbenzoic acid
OR1047960-01	2-Amino-3-isopropylbenzoic acid