4-(hydroxymethyl)benzonitrile

• ChemBase ID: 150160
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: c1cc(ccc1CO)C#N
• Canonical SMILES: OCc1ccc(cc1)C#N
• InChI: InChI=1S/C8H7NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2
• InChIKey: XAASLEJRGFPHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 4-(hydroxymethyl)benzonitrile
• Synonyms: 4-(hydroxymethyl)benzonitrile; 4-Cyanobenzyl alcohol; 4-(Hydroxymethyl)benzonitrile; 4-(Hydroxymethyl)benzonitrile; 4-Cyanobenzyl alcohol; 4-氰基苄醇; 4-(羟甲基)苯甲腈; 4-氰基苄醇

Database IDs

• CAS Number: 874-89-5
• MDL Number: MFCD00870633
• Beilstein Number: 2206193
• PubChem SID: 24846379; 24874643; 162244321
• PubChem CID: 160549

CALCULATED PROPERTIES

• Acid pKa: 14.920129
• 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: 14.610669 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36°C; 39-43 °C; 39-43 °C(lit.); 42 - 44°C
• Flash Point: 110 °C; 230 °F
• Hydrophobicity(logP): 0.537

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: 26-36; 9-26-36/37-60
• 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: ≥97.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: HOCH2C6H4CN

DETAILS

Sigma Aldrich - 527750

Packaging
10 g in glass bottle