2-chloro-1-isocyanato-4-methylbenzene

• ChemBase ID: 27630
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: C(=Nc1c(cc(cc1)C)Cl)=O
• Canonical SMILES: O=C=Nc1ccc(cc1Cl)C
• InChI: InChI=1S/C8H6ClNO/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3
• InChIKey: QVCZOTVTRWNPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-isocyanato-4-methylbenzene
• IUPAC Traditional name: 2-chloro-1-isocyanato-4-methylbenzene
• Synonyms: 2-Chloro-1-isocyanato-4-methylbenzene; 2-Chloro-4-methylphenyl isocyanate; 2-氯-4-甲基苯基异氰酸酯

Database IDs

• CAS Number: 40398-00-3
• EC Number: 254-906-8
• MDL Number: MFCD03701592
• PubChem SID: 24880460; 160990937
• PubChem CID: 3016182

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: 16.314543 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-30 °C(lit.)
• Boiling Point: 231-232 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3C6H3(Cl)NCO