4-hydroxy-3-methoxybenzonitrile

• ChemBase ID: 112382
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: COc1cc(ccc1O)C#N
• Canonical SMILES: COc1cc(C#N)ccc1O
• InChI: InChI=1S/C8H7NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3
• InChIKey: QJRWLNLUIAJTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methoxybenzonitrile
• IUPAC Traditional name: 4-hydroxy-3-methoxybenzonitrile
• Synonyms: 4-HYDROXY-3-METHOXYBENZONITRILE; Vanillonitrile; 4-Hydroxy-3-methoxybenzonitrile; 4-羟基-3-甲氧基苯甲腈

Database IDs

• CAS Number: 4421-08-3
• EC Number: 224-589-0
• MDL Number: MFCD00001820
• PubChem SID: 162097460; 24849995
• PubChem CID: 78135

CALCULATED PROPERTIES

• Acid pKa: 8.288905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3674049
• LogD (pH = 7.4): 1.3157523
• Log P: 1.3681054
• Molar Refractivity: 40.2237 cm^3
• Polarizability: 15.289286 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C; 85-87 °C(lit.); 85-89°C
• Hydrophobicity(logP): 1.427

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: HOC6H3(OCH3)CN

DETAILS

MP Biomedicals - 05223674

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 162604

Packaging
25 g in poly bottle