3-Formyl-2-methylbenzoic acid

CAT: 0926-PBC03766-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-PBC03766-01Size:25 mg

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CAS Number

1289037-66-6

MDL Number

MFCD22414487

Smiles

CC1=C (C=CC=C1C (=O) O) C=O

Molecular Formula

C9H8O3

Molecular Weight

164.16 g/mol

Controlled

Chemical Information

3-Formyl-2-methylbenzoic acid

CAS Number	1289037-66-6
PubChem CID	19606872
IUPAC Name	3-formyl-2-methylbenzoic acid
Molecular Formula	C9H8O3
Molecular Weight	164.16
XLogP	1.3
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	188

SMILES

CC1=C(C=CC=C1C(=O)O)C=O

InChI

InChI=1S/C9H8O3/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-5H,1H3,(H,11,12)

InChIKey

BORFKTJRGRVGDN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1289037-66-6

CID: 19606872

Formula: C9H8O3

MW: 164.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.16
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	164.047344113
Monoisotopic Mass	164.047344113
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	188
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
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VAA77196-01	2-Formyl-6-methylbenzoic acid
AGA86703-01	2-Formyl-5-methylbenzoic acid
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Catalog	Name
TRC-F754640-250MG	3-Formyl-2-methylbenzoic Acid
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OR84438-01	4-Formyl-2-methylbenzoic acid
OR947362-01	5-Formyl-2-methylbenzoic acid
OR1093096	2-Formyl-4-methylbenzoic acid
OR1084173-01	2-formyl-5-methylbenzoic acid
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PC1025869	2-Fluoro-3-formyl-5-methylbenzoic acid