3-Methyl-2-furoic acid

3-Methyl-2-furoic acid
Compound Structure:
Synonyms: 3-Methyl-2-furoic acid;4412-96-8;3-Methylfuran-2-carboxylic acid;2-Furancarboxylic acid, 3-methyl-;3-methyl-2-furancarboxylic acid;3-methyl-furan-2-carboxylic acid;5JP68392HM; methylpyromucic acid
Compound ID: NMPC-362
PubChem ID:

78127
Molecular Formula: C6H6O3
Canonical SMILES: CC1=C(OC=C1)C(=O)O
InChIKey: BNYIQEFWGSXIKQ-UHFFFAOYSA-N
About the compound:

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

126.11 g/mol

XLogP3-AA

1.2

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

3

Rotatable Bond Count

1

Exact Mass

126.031694049 g/mol

Monoisotopic Mass

126.031694049 g/mol

Topological Polar Surface Area

50.4Ų

Heavy Atom Count

9

Formal Charge

0

Complexity

122

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

Source: PubChem
Source Species: Tamarindus indica
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