4-Hydroxy-2,5-dimethylbenzoic acid

CAT: 0926-CBA02104-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-CBA02104-01Size:250 mg

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CAS Number

27021-04-1

MDL Number

MFCD09999327

Smiles

CC1=CC (=C (C=C1O) C) C (=O) O

Molecular Formula

C9H10O3

Molecular Weight

166.17 g/mol

Controlled

Chemical Information

4-Hydroxy-2,5-dimethylbenzoic acid

CAS Number	27021-04-1
PubChem CID	23600149
IUPAC Name	4-hydroxy-2,5-dimethylbenzoic acid
Molecular Formula	C9H10O3
Molecular Weight	166.17
XLogP	1.8
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	179

SMILES

CC1=CC(=C(C=C1O)C)C(=O)O

InChI

InChI=1S/C9H10O3/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)

InChIKey

NNZOKYRQPZZEAR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 27021-04-1

CID: 23600149

Formula: C9H10O3

MW: 166.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.17
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	166.062994177
Monoisotopic Mass	166.062994177
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	179
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
ICA13852-01	2-Hydroxy-4,5-dimethylbenzoic acid
FH12873-01	4-Hydroxy-3,5-dimethylbenzoic acid
FH149663	4-Hydroxy-2,6-dimethylbenzoic acid
GAA37032-01	2-Hydroxy-4,6-dimethylbenzoic acid
GAA02131-01	4-Hydroxy-2,3-dimethylbenzoic acid
SIB13627	5-Bromo-2,4-dimethylbenzoic acid
QDA64977-01	4-Chloro-2,5-dimethylbenzoic acid
FD10249	2,5-Dimethylbenzoic acid
BLA67703	4-Bromo-2,5-dimethylbenzoic acid
EFC17431-01	5-Formyl-2,4-dimethylbenzoic acid

Catalog	Name
OR1092964	2-Hydroxy-4,5-dimethylbenzoic acid
OR470938	4-Hydroxy-2,5-dimethylbenzoic acid
TRC-H941475-25G	4-Hydroxy-3,5-dimethylbenzoic Acid
OR1093174-01	2-Hydroxy-3,5-dimethylbenzoic acid
OR1001589	3-Hydroxy-2,5-dimethylbenzoic acid
OR94292	2-Hydroxy-4,6-dimethylbenzoic acid
OR1093056	4-Hydroxy-2,3-dimethylbenzoic acid
sc-342768A	2-hydroxy-3,4-dimethylbenzoic acid
TRC-H825395-1G	4-Hydroxy-3,5-dimethylbenzoic Acid Methyl Ester
260005-01	2-Amino-4,5-dimethylbenzoic acid