3,5-dihydroxybenzonitrile

• ChemBase ID: 89761
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: Oc1cc(cc(c1)C#N)O
• Canonical SMILES: N#Cc1cc(O)cc(c1)O
• InChI: InChI=1S/C7H5NO2/c8-4-5-1-6(9)3-7(10)2-5/h1-3,9-10H
• InChIKey: ABHOEQJNEOMTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxybenzonitrile
• IUPAC Traditional name: 3,5-dihydroxybenzonitrile
• Synonyms: 3,5-Dihydroxybenzonitrile; 3,5-Dihydroxybenzonitrile 98%; 3,5-二羟基苯甲腈

Database IDs

• CAS Number: 19179-36-3
• EC Number: 242-859-6
• MDL Number: MFCD00016453
• Beilstein Number: 6322491
• PubChem SID: 162076617
• PubChem CID: 87952

CALCULATED PROPERTIES

• Acid pKa: 8.174423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2212993
• LogD (pH = 7.4): 1.1548493
• Log P: 1.2222114
• Molar Refractivity: 35.7414 cm^3
• Polarizability: 13.385086 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-190°C; 185-190°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%