3-hydroxybenzonitrile

• ChemBase ID: 69925
• Molecular Formular: C7H5NO
• Molecular Mass: 119.1207
• Monoisotopic Mass: 119.03711379
• SMILES: c1(cc(ccc1)C#N)O
• Canonical SMILES: N#Cc1cccc(c1)O
• InChI: InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
• InChIKey: SGHBRHKBCLLVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybenzonitrile
• IUPAC Traditional name: M-cyanophenol
• Synonyms: 3-Cyanophenol; 3-Hydroxybenzonitrile; 3-Hydroxybenzonitrile; 3-Cyanophenol; m-CYANOPHENOL; 3-Hydroxybenzonitrile; m-Hydroxybenzonitrile; 3-Cyanophenol; 3-羟基苯甲腈; 3-氰基苯酚; 3-羟基苯甲腈

Database IDs

• CAS Number: 873-62-1
• EC Number: 212-845-4
• MDL Number: MFCD00002252
• Beilstein Number: 2041515
• PubChem SID: 24893154; 162035650
• PubChem CID: 13394

CALCULATED PROPERTIES

• Acid pKa: 8.434877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5252756
• LogD (pH = 7.4): 1.487696
• Log P: 1.5257766
• Molar Refractivity: 33.7605 cm^3
• Polarizability: 12.759684 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-81 °C(lit.); 78-81°C; 78-81°C; 79 - 81°C
• Hydrophobicity(logP): 1.597

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%; 99%
• Linear Formula: NCC6H4OH

DETAILS

MP Biomedicals - 05209949

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C93800

Packaging
5, 10 g in glass bottle