3-(hydroxymethyl)benzonitrile

• ChemBase ID: 52963
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: C(c1cc(ccc1)C#N)O
• Canonical SMILES: OCc1cccc(c1)C#N
• InChI: InChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2
• InChIKey: PCOFIIVWHXIDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 3-(hydroxymethyl)benzonitrile
• Synonyms: 3-Cyanobenzyl alcohol; 3-Cyanobenzyl alcohol; 3-(Hydroxymethyl)benzonitrile; 3-(hydroxymethyl)benzonitrile; 3-(Hydroxymethyl)benzonitrile; 3-Cyanobenzyl alcohol; 3-氰基苄醇; 3-羟甲基苯甲腈; 3-氰基苯甲醇

Database IDs

• CAS Number: 874-97-5
• MDL Number: MFCD01321087
• Beilstein Number: 3235555
• PubChem SID: 162057726; 24846380
• PubChem CID: 2734677

CALCULATED PROPERTIES

• Acid pKa: 14.852118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0619923
• LogD (pH = 7.4): 1.0619922
• Log P: 1.0619923
• Molar Refractivity: 38.5955 cm^3
• Polarizability: 14.610735 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 109 °C; 109°C(228°F); 228.2 °F
• Hydrophobicity(logP): 0.537

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 23-36; 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 97%
• Empirical Formula (Hill Notation): C8H7NO