1-chloro-4-isocyanato-2-methylbenzene

• ChemBase ID: 90201
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: N(=C=O)c1ccc(c(c1)C)Cl
• Canonical SMILES: O=C=Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C8H6ClNO/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3
• InChIKey: CXYBLHZWJJNVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-isocyanato-2-methylbenzene
• IUPAC Traditional name: 1-chloro-4-isocyanato-2-methylbenzene
• Synonyms: 4-chloro-3-methylphenyl isocyanate; 2-Chloro-5-(isocyanato)toluene; 1-Chloro-4-isocyanato-2-methylbenzene; 4-Chloro-3-methylphenyl isocyanate 98%; 4-Chloro-3-methylphenyl isocyanate; 4-氯-3-甲基苯基异氰酸酯

Database IDs

• CAS Number: 51488-20-1
• MDL Number: MFCD11101408
• PubChem SID: 162077039
• PubChem CID: 11400996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0002675
• LogD (pH = 7.4): 3.0002675
• Log P: 3.0002675
• Molar Refractivity: 44.976 cm^3
• Polarizability: 16.290699 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5580

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Toxic (T)
• UN Number: UN2206
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23-36/37/38-42
• Safety Statements: 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H330-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 98%