3,4-dihydroxybenzonitrile

• ChemBase ID: 92966
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: N#Cc1cc(c(cc1)O)O
• Canonical SMILES: N#Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H
• InChIKey: NUWHYWYSMAPBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxybenzonitrile
• IUPAC Traditional name: 3,4-dihydroxybenzonitrile
• Synonyms: Protocatechuonitrile; 3,4-Dihydroxybenzonitrile; 3,4-Dihydroxybenzonitrile; 4-Cyanocatechol; 3,4-二羟基苯甲腈; 3,4-二羟基苯腈; 3,4-二羟基苯甲腈

Database IDs

• CAS Number: 17345-61-8
• EC Number: 241-367-9
• MDL Number: MFCD00016436
• Beilstein Number: 2082204
• PubChem SID: 24878326; 162079664
• PubChem CID: 87065

CALCULATED PROPERTIES

• Acid pKa: 7.848876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2202845
• LogD (pH = 7.4): 1.0911144
• Log P: 1.2222114
• Molar Refractivity: 35.7414 cm^3
• Polarizability: 13.385703 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156°C dec.; 154-156°C; 155 - 159°C; 155-159 °C(lit.)
• Hydrophobicity(logP): 1.009

Safety Information

• Storage Warning: Irritant
• 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; 20/21/22-36/37/38
• Safety Statements: 36/37; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: (OH)2C6H3CN

DETAILS

Sigma Aldrich - 538396

Packaging
25 g in glass bottle