4-chloro-2-isocyanato-1-methylbenzene

• ChemBase ID: 35538
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: C(=Nc1cc(ccc1C)Cl)=O
• Canonical SMILES: Cc1ccc(cc1N=C=O)Cl
• InChI: InChI=1S/C8H6ClNO/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
• InChIKey: XEMUTFNBAICJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40411-27-6
• EC Number: 000-000-0
• MDL Number: MFCD00019913
• Beilstein Number: 2691112
• PubChem SID: 24871484; 160998845
• PubChem CID: 2769632

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: 16.291014 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115 °C/5 mmHg(lit.); 115°C/5mm; 115°C/5mm
• Flash Point: 108 °C; 108°C; 108°C(226°F); 226.4 °F
• Density: 1.226; 1.226 g/mL at 25 °C(lit.)
• Refractive Index: 1.5560; n20/D 1.556(lit.)

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive; Toxic/Harmful/Keep Cold/Store under Argon
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 20/21/22-36/37/38; 23-36/37/38-42
• Safety Statements: 23-26-36/37-45; 26-36/37/39
• TSCA Listed: false; 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
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Linear Formula: ClC6H3(CH3)NCO

DETAILS

MP Biomedicals - 05209735

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 478261

Packaging
1, 5 g in glass bottle