2-(2-hydroxy-3-methoxyphenyl)acetonitrile

• ChemBase ID: 6690
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1cc(c(c(c1)CC#N)O)OC
• Canonical SMILES: N#CCc1cccc(c1O)OC
• InChI: InChI=1S/C9H9NO2/c1-12-8-4-2-3-7(5-6-10)9(8)11/h2-4,11H,5H2,1H3
• InChIKey: HGPGOFBJMBBPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxy-3-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-hydroxy-3-methoxyphenyl)acetonitrile
• Synonyms: 2-Hydroxy-3-methoxyphenylacetonitrile

Database IDs

• CAS Number: 42973-56-8
• MDL Number: MFCD00060693
• PubChem SID: 160969997
• PubChem CID: 142643

CALCULATED PROPERTIES

• Acid pKa: 9.692338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2076787
• LogD (pH = 7.4): 1.2055118
• Log P: 1.2077063
• Molar Refractivity: 44.789 cm^3
• Polarizability: 16.979036 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%