M-Toluic acid

CAT: 0024-sc-250269Size: 5 gDry Ice: NoHazardous: No

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CAS Number

99-04-7

Chemical Information

3-Methylbenzoic acid

M-toluic acid is a methylbenzoic acid carrying a methyl substituent at position 3. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a m-toluate.

CAS Number	99-04-7
PubChem CID	7418
IUPAC Name	3-methylbenzoic acid
Molecular Formula	C8H8O2
Molecular Weight	136.15
XLogP	2.4
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	131

SMILES

CC1=CC(=CC=C1)C(=O)O

InChI

InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)

InChIKey

GPSDUZXPYCFOSQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 99-04-7

CID: 7418

Formula: C8H8O2

MW: 136.15

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	136.15
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	136.052429494
Monoisotopic Mass	136.052429494
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	131
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

Related Products

Catalog	Name
sc-269349	M-Toluic hydrazide
sc-250596	O-Toluic acid
sc-250633	P-Toluic acid
sc-250633A	P-Toluic acid
sc-474731	O-Toluic Acid-13C2
sc-237430	α-Phenyl-o-toluic acid
sc-474734	O-Toluic-D7 Acid
sc-232143	3,5-Dinitro-o-toluic acid
sc-482634	α- (6-Methoxy-2-naphthyl) -o-toluic Acid
sc-236277	P-Toluic hydrazide

Alternative Products

Catalog	Name
290733-01	M-Toluic acid
T536117	m-Toluic-d7 Acid
11912540 500	M-Toluic Acid For Synthesis
159717	2-Nitro-m-toluic Acid
245620-01	M-Toluic Acid 99.0%
70097-01	M-Toluic Acid pure, 98%
02731 00500	M-Toluic Acid 98% For Synthesis
TRC-N572302-750MG	2-Nitro-m-toluic Acid-d3
461899-01	P-Toluic Acid
BUP19298	O-Toluic acid

M-Toluic acid

Chemical Information

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