P-Toluic acid

CAT: 0024-sc-250633ASize: 100 gDry Ice: NoHazardous: No

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CAT#:0024-sc-250633ASize:100 g

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CAS Number

99-94-5

Chemical Information

P-Toluic Acid

P-toluic acid is a methylbenzoic acid in which the methyl substituent is located at position 4. It is a conjugate acid of a p-toluate.

CAS Number	99-94-5
PubChem CID	7470
IUPAC Name	4-methylbenzoic acid
Molecular Formula	C8H8O2
Molecular Weight	136.15
XLogP	2.3
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	123

SMILES

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

InChI

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

InChIKey

LPNBBFKOUUSUDB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 99-94-5

CID: 7470

Formula: C8H8O2

MW: 136.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	136.15
XLogP3	2.3
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	123
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
sc-236277	P-Toluic hydrazide
sc-250596	O-Toluic acid
sc-250269	M-Toluic acid
sc-250269A	M-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-269349	M-Toluic hydrazide