4-hydroxybenzonitrile

• ChemBase ID: 69468
• Molecular Formular: C7H5NO
• Molecular Mass: 119.1207
• Monoisotopic Mass: 119.03711379
• SMILES: C(#N)c1ccc(cc1)O
• Canonical SMILES: N#Cc1ccc(cc1)O
• InChI: InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
• InChIKey: CVNOWLNNPYYEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzonitrile
• IUPAC Traditional name: 4-cyanophenol; 4-hydroxybenzonitrile
• Synonyms: p-Hydroxybenzonitrile; 4-Hydroxybenzonitrile; 4-Cyanophenol; 4-Hydroxybenzonitrile; 4-Cyanophenol; p-CYANOPHENOL; 4-Hydroxybenzonitrile; 4-羟基苯甲腈; 4-氰基苯酚; 4-羟基苯甲腈

Database IDs

• CAS Number: 767-00-0
• EC Number: 212-175-2
• MDL Number: MFCD00002312
• Beilstein Number: 386130
• PubChem SID: 162035194; 24893159; 24869048; 24878999
• PubChem CID: 13019

CALCULATED PROPERTIES

• Acid pKa: 7.8149977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5236923
• LogD (pH = 7.4): 1.3855091
• Log P: 1.5257766
• Molar Refractivity: 33.7605 cm^3
• Polarizability: 12.758868 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 110-112 °C; 110-113 °C(lit.); 110-113°C; 110-114°C
• Boiling Point: 146°C/2mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• RTECS: DI4375000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P330
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (NT); 95%; 95+%; 98%; 98+%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: NCC6H4OH

DETAILS

MP Biomedicals - 05214940

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C94009

Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - 45528

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH