2-chloro-4-isocyanato-1-methylbenzene

• ChemBase ID: 149608
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: Cc1ccc(cc1Cl)N=C=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H6ClNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
• InChIKey: UKTKKMZDESVUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28479-22-3
• EC Number: 249-050-7
• MDL Number: MFCD00013858
• Beilstein Number: 2690771
• PubChem SID: 162243771; 24871480
• PubChem CID: 62832

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: 16.292946 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-24°C
• Boiling Point: 107 °C/3 mmHg(lit.); 225°C
• Flash Point: 109 °C; 109°C(228°F); 228.2 °F
• Density: 1.224; 1.224 g/mL at 25 °C(lit.)
• Refractive Index: 1.5560; n20/D 1.557(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Highly toxic (T+); Harmful (Xn)
• UN Number: 2206; UN2236
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 20/21/22-36/37/38-42; 26-34-42-52/53
• Safety Statements: 23-26-28-36/37/39-45-61; 23-26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335; H330-H334-H314-H318-H402-H412
• GHS Precautionary statements: P260-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501A; P261-P280-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
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 478245

Packaging
5 g in glass bottle