3-chloro-4-methoxybenzonitrile

• ChemBase ID: 142288
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: COc1ccc(cc1Cl)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C8H6ClNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
• InChIKey: SUFOLDHSHRVSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methoxybenzonitrile
• IUPAC Traditional name: 3-chloro-4-methoxybenzonitrile
• Synonyms: 3-Chloro-4-methoxybenzonitrile; 3-Chloro-4-methoxybenzonitrile; 3-氯-4-甲氧基苯甲腈

Database IDs

• CAS Number: 102151-33-7
• EC Number: 000-000-0
• MDL Number: MFCD03093073
• Beilstein Number: 5926726
• PubChem SID: 24883387; 162236518
• PubChem CID: 4323105

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: 16.578983 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-111 °C(lit.); 108-109°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38-43
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 97+%
• Linear Formula: CH3OC6H3(Cl)CN

DETAILS

Sigma Aldrich - 645575

Packaging
1, 5 g in glass bottle