3- (Hydroxymethyl) -4-methylbenzoic acid

CAT: 0926-MKA85594-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-MKA85594-01Size:50 mg

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CAS Number

262855-94-7

MDL Number

MFCD20651810

Smiles

CC1=C (C=C (C=C1) C (=O) O) CO

Molecular Formula

C9H10O3

Molecular Weight

166.17 g/mol

Controlled

Chemical Information

3-(Hydroxymethyl)-4-methylbenzoic acid

CAS Number	262855-94-7
PubChem CID	23344100
IUPAC Name	3-(hydroxymethyl)-4-methylbenzoic acid
Molecular Formula	C9H10O3
Molecular Weight	166.17
XLogP	0.9
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	167

SMILES

CC1=C(C=C(C=C1)C(=O)O)CO

InChI

InChI=1S/C9H10O3/c1-6-2-3-7(9(11)12)4-8(6)5-10/h2-4,10H,5H2,1H3,(H,11,12)

InChIKey

XVBRPLXVCJSVAW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 262855-94-7

CID: 23344100

Formula: C9H10O3

MW: 166.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.17
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	166.062994177
Monoisotopic Mass	166.062994177
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	167
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
FC37061-01	4-Chloro-3-methylbenzoic acid
HEC28169	4-Ethynyl-3-methylbenzoic acid
AIA72035-01	3-Mercapto-4-methylbenzoic acid
ZZB75197-01	3- (Difluoromethoxy) -4-methylbenzoic acid
PCC96092-01	4- (Chlorosulfonyl) -3-methylbenzoic acid
FA37670-01	4-Amino-3-methylbenzoic acid
FM37499-01	3-Methoxy-4-methylbenzoic acid
UCA52689-01	3-Formyl-4-methylbenzoic acid
ZZB59078-01	3- (Carbamoylmethoxy) -4-methylbenzoic acid
ZAA07823-01	4-Formyl-3-methylbenzoic Acid

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