2-chloro-4-hydroxybenzonitrile

• ChemBase ID: 77862
• Molecular Formular: C7H4ClNO
• Molecular Mass: 153.56576
• Monoisotopic Mass: 152.99814143
• SMILES: N#Cc1c(cc(cc1)O)Cl
• Canonical SMILES: N#Cc1ccc(cc1Cl)O
• InChI: InChI=1S/C7H4ClNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H
• InChIKey: BDDVAWDNVWLHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-hydroxybenzonitrile
• IUPAC Traditional name: 2-chloro-4-hydroxybenzonitrile
• Synonyms: 2-Chloro-4-hydroxybenzonitrile; 2-Chloro-4-hydroxybenzonitrile; 3-Chloro-4-cyanophenol; 2-Chloro-4-hydroxybenzonitrile 98+%; 2-氯-4-羟基苯甲腈

Database IDs

• CAS Number: 3336-16-1
• MDL Number: MFCD00052185
• PubChem SID: 24861370; 162042705
• PubChem CID: 592797

CALCULATED PROPERTIES

• Acid pKa: 7.206078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1214163
• LogD (pH = 7.4): 1.7255828
• Log P: 2.1298213
• Molar Refractivity: 38.5653 cm^3
• Polarizability: 14.677911 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 °C (dec.)(lit.); 160(dec.)°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClC6H3(OH)CN

DETAILS

Sigma Aldrich - 346071

Packaging
5, 10 g in glass bottle