2-chloro-3,4-dimethoxybenzonitrile

• ChemBase ID: 44255
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: c1(c(ccc(c1Cl)C#N)OC)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)C#N
• InChI: InChI=1S/C9H8ClNO2/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4H,1-2H3
• InChIKey: DVVLTABTKVOGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,4-dimethoxybenzonitrile
• IUPAC Traditional name: 2-chloro-3,4-dimethoxybenzonitrile
• Synonyms: 2-Chloro-3,4-dimethoxybenzenecarbonitrile; 2-Chloro-3,4-dimethoxybenzonitrile; 2-Chloroveratronitrile; 2-Chloro-3,4-dimethoxybenzonitrile; 2-氯-3,4-二甲氧基苯甲腈

Database IDs

• CAS Number: 119413-61-5
• MDL Number: MFCD00173893
• PubChem SID: 162049018
• PubChem CID: 2775136

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1180441
• LogD (pH = 7.4): 2.1180441
• Log P: 2.1180441
• Molar Refractivity: 49.5108 cm^3
• Polarizability: 19.144281 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C; 101-103°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%