Methyl 5-cyano-2-methylbenzoate

HCID 9989736

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Basic information

CAS: 103261-68-3
Standard SMILES: COC(=O)c1cc(C#N)ccc1C
InChIKey: NLJITVMSLMNYSZ-UHFFFAOYSA-N
Molecular formula: C10H9NO2
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.06332853

Names & identifiers

Preferred name: Methyl 5-cyano-2-methylbenzoate
IUPAC: methyl 5-cyano-2-methylbenzoate
English name: 5-Cyano-2-methyl-benzoic acid methyl ester
Molecular formula: C10H9NO2
Molecular weight: 175.18

Names & synonyms

Methyl 5-cyano-2-methylbenzoate103261-68-35-Cyano-2-methyl-benzoic acid methyl esterBenzoic acid, 5-cyano-2-methyl-, methyl esterMFCD18399111Methyl5-cyano-2-methylbenzoatemethyl-5-cyano-2-methylbenzoateSB30287SY2442422-Methyl-5-cyanobenzoic Acid Methyl EsterCS-0187517F13829

Show more names

methyl 5-isocyano-2-methylbenzoate

Methyl 5-cyano-2-methyl-benzoateBenzoic acid, 5-cyano-Methyl 4-cyano-o-toluateSCHEMBL1321345SCHEMBL30373299DTXSID40433712AKOS023100793AS-60633

Database identifiers

CAS: 103261-68-3
PubChem CID: 9989736
DTXSID: DTXSID40433712

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 241

Physicochemical properties

Boiling point: 288.4 · 288.4±28.0 °C(Predicted)
Density: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Appearance: White to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338