2-hydroxybenzonitrile

• ChemBase ID: 69865
• Molecular Formular: C7H5NO
• Molecular Mass: 119.1207
• Monoisotopic Mass: 119.03711379
• SMILES: C(#N)c1c(cccc1)O
• Canonical SMILES: N#Cc1ccccc1O
• InChI: InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H
• InChIKey: CHZCERSEMVWNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybenzonitrile
• IUPAC Traditional name: O-cyanophenol
• Synonyms: o-Hydroxybenzonitrile; o-CYANOPHENOL; 2-Cyanophenol; 2-Hydroxybenzonitrile; Salicylonitrile; 2-Hydroxybenzonitrile; 2-羟基苯甲腈; 2-氰基苯酚; 水杨腈; 邻羟基苯甲腈

Database IDs

• CAS Number: 611-20-1
• EC Number: 210-259-3
• MDL Number: MFCD00002145
• Beilstein Number: 1210029
• PubChem SID: 24848487; 162035590; 24878996
• PubChem CID: 11907

CALCULATED PROPERTIES

• Acid pKa: 8.092803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.524677
• LogD (pH = 7.4): 1.4462022
• Log P: 1.5257766
• Molar Refractivity: 33.7605 cm^3
• Polarizability: 12.761711 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95 °C(lit.); 92-95°C; 92-95°C; 93-96 °C
• Boiling Point: 148-149°C/14mm; 149 °C/14 mmHg(lit.); 149°C/14mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (NT); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: NCC6H4OH

DETAILS

MP Biomedicals - 05222967

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 141038

Packaging
5, 25 g in glass bottle