2-(4-hydroxy-3,5-dimethoxyphenyl)acetonitrile

• ChemBase ID: 8401
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(cc(cc(c1O)OC)CC#N)OC
• Canonical SMILES: COc1cc(CC#N)cc(c1O)OC
• InChI: InChI=1S/C10H11NO3/c1-13-8-5-7(3-4-11)6-9(14-2)10(8)12/h5-6,12H,3H2,1-2H3
• InChIKey: UUEJSSNOWXNKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-3,5-dimethoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-hydroxy-3,5-dimethoxyphenyl)acetonitrile
• Synonyms: 3,5-Dimethoxy-4-hydroxyphenylacetonitrile

Database IDs

• CAS Number: 42973-55-7
• MDL Number: MFCD00060308
• PubChem SID: 160971708
• PubChem CID: 2758421

CALCULATED PROPERTIES

• Acid pKa: 9.323751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0499704
• LogD (pH = 7.4): 1.0449268
• Log P: 1.0500351
• Molar Refractivity: 51.2522 cm^3
• Polarizability: 19.519129 Å^3
• Polar Surface Area: 62.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

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

Product Information

• Purity: 98%