1-chloro-3-isocyanato-2-methylbenzene

• ChemBase ID: 35891
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: C(=Nc1c(c(Cl)ccc1)C)=O
• Canonical SMILES: Cc1c(cccc1Cl)N=C=O
• InChI: InChI=1S/C8H6ClNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
• InChIKey: NGQMCUWZGVMILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-isocyanato-2-methylbenzene
• IUPAC Traditional name: 1-chloro-3-isocyanato-2-methylbenzene
• Synonyms: 3-Chloro-2-methylphenyl isocyanate; 1-Chloro-3-isocyanato-2-methylbenzene; 2-Chloro-6-isocyanatotoluene; 1-Chloro-3-isocyanato-2-methylbenzene; 3-Chloro-2-methylphenyl isocyanate 99%; 3-氯-2-甲基异氰酸苯酯; 3-氯-2-甲基苯基异氰酸酯

Database IDs

• CAS Number: 40397-90-8
• MDL Number: MFCD00037036
• Beilstein Number: 2691111
• PubChem SID: 24871482; 160999198
• PubChem CID: 2735770

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: 16.293688 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95°C/9mm; 94-95°C/9mm; 95 °C/9 mmHg(lit.)
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.247; 1.247 g/mL at 25 °C(lit.)
• Refractive Index: 1.5590; n20/D 1.56(lit.)

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive; Toxic/Harmful/Irritant/Lachrymatory/Moisture Sensitive/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
• 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: 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

Product Information

• Purity: 98%; 99%
• Linear Formula: ClC6H3(CH3)NCO

DETAILS

Sigma Aldrich - 478253

Packaging
5 g in glass bottle