1-chloro-2-isocyanato-4-methylbenzene

• ChemBase ID: 91338
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: N(=C=O)c1c(ccc(c1)C)Cl
• Canonical SMILES: Cc1cc(N=C=O)c(cc1)Cl
• InChI: InChI=1S/C8H6ClNO/c1-6-2-3-7(9)8(4-6)10-5-11/h2-4H,1H3
• InChIKey: VLYGFJNRCFKJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40398-03-6
• MDL Number: MFCD01863693
• PubChem SID: 24873597; 162078042
• PubChem CID: 3618050

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: 16.31213 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-42 °C(lit.); 39-42°C
• Flash Point: 104 °C; 104.4°C; 219.2 °F

Safety Information

• Storage Warning: Toxic/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2206 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 511986

Packaging
5 g in glass bottle