2-(4-hydroxy-3-methoxyphenyl)acetonitrile

• ChemBase ID: 6691
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1c(c(cc(c1)CC#N)OC)O
• Canonical SMILES: N#CCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3
• InChIKey: SDVYWMWQCJEYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-3-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-hydroxy-3-methoxyphenyl)acetonitrile
• Synonyms: 4-Hydroxy-3-methoxyphenylacetonitrile; (4-hydroxy-3-methoxyphenyl)acetonitrile; Homovanillonitrile; 4-Hydroxy-3-methoxyphenylacetonitrile; 4-羟基-3-甲氧基苯乙腈; 3-甲氧基-4-羟基苯乙腈

Database IDs

• CAS Number: 4468-59-1
• EC Number: 224-739-5
• MDL Number: MFCD00001920
• PubChem SID: 160969998; 24853401
• PubChem CID: 78220

CALCULATED PROPERTIES

• Acid pKa: 9.930424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2076904
• LogD (pH = 7.4): 1.2064363
• Log P: 1.2077063
• Molar Refractivity: 44.789 cm^3
• Polarizability: 16.978813 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-57 °C(lit.); 56-57°C
• Boiling Point: 135-145 °C/2 mmHg(lit.); 135-145°C/2mm

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: HOC6H3(OCH3)CH2CN

DETAILS

Sigma Aldrich - 223743

Packaging
1 g in glass bottle