4-chloro-1-isocyanato-2-methylbenzene

• ChemBase ID: 109072
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: Cc1cc(Cl)ccc1N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C8H6ClNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
• InChIKey: FTZJLXIATZSKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37408-18-7
• MDL Number: MFCD00019914
• Beilstein Number: 2803097
• PubChem SID: 162094491
• PubChem CID: 142157

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: 16.292126 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40 °C(lit.); 36-40°C
• Boiling Point: 103°C/13mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 20/21/22-36/37/38; 23-36/37/38-42
• Safety Statements: 22-26-36; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H330-H315-H319-H335-H334
• GHS Precautionary statements: P260-P304+P340-P305+P351+P338-P320-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(CH3)NCO

DETAILS

MP Biomedicals - 05209733

MP Biomedicals Rare Chemical collection