2-chloro-3-methoxybenzonitrile

• ChemBase ID: 142810
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: COc1cccc(c1Cl)C#N
• Canonical SMILES: COc1cccc(c1Cl)C#N
• InChI: InChI=1S/C8H6ClNO/c1-11-7-4-2-3-6(5-10)8(7)9/h2-4H,1H3
• InChIKey: QZCKPEQQNFBXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methoxybenzonitrile
• IUPAC Traditional name: 2-chloro-3-methoxybenzonitrile
• Synonyms: 2-Chloro-m-anisonitrile; 2-Chloro-3-methoxybenzonitrile; 2-氯间茴香腈; 2-氯-3-甲氧基苯甲腈

Database IDs

• CAS Number: 853331-52-9
• MDL Number: MFCD07784400
• PubChem SID: 24884326; 162237036
• PubChem CID: 16218064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2757154
• LogD (pH = 7.4): 2.2757154
• Log P: 2.2757154
• Molar Refractivity: 43.0476 cm^3
• Polarizability: 16.595364 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-96 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H3COC6H3(Cl)CN

DETAILS

Sigma Aldrich - 657913

Packaging
1, 10 g in glass bottle