3-chloro-4,5-dimethoxybenzonitrile

• ChemBase ID: 141883
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: COc1cc(cc(c1OC)Cl)C#N
• Canonical SMILES: COc1cc(C#N)cc(c1OC)Cl
• InChI: InChI=1S/C9H8ClNO2/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-4H,1-2H3
• InChIKey: FYVNQNKFUPQFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4,5-dimethoxybenzonitrile
• IUPAC Traditional name: 3-chloro-4,5-dimethoxybenzonitrile
• Synonyms: 3-Chloro-4,5-dimethoxybenzonitrile; 3-chloro-4,5-dimethoxybenzonitrile; 3-氯-4,5-二甲氧基苯甲腈

Database IDs

• CAS Number: 90537-30-7
• MDL Number: MFCD02256340
• PubChem SID: 24883069; 162236116
• PubChem CID: 838329

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: 19.128769 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105 °C(lit.); 109 - 110°C
• Hydrophobicity(logP): 2.053

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H8ClNO2

DETAILS

Sigma Aldrich - 639931

Packaging
5 g in glass bottle