1-chloro-3-isocyanatobenzene

• ChemBase ID: 110643
• Molecular Formular: C7H4ClNO
• Molecular Mass: 153.56576
• Monoisotopic Mass: 152.99814143
• SMILES: Clc1cc(ccc1)N=C=O
• Canonical SMILES: O=C=Nc1cccc(c1)Cl
• InChI: InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• InChIKey: HHIRBXHEYVDUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-isocyanatobenzene
• IUPAC Traditional name: 3-chlorophenyl isocyanate
• Synonyms: 3-Isocyanato chlorobenzene; 3-Chlorophenyl isocyanate; m-CHLOROPHENYL ISOCYANATE; 1-chloro-3-isocyanatobenzene; 3-氯异氰酸苯酯; 间氯苯异氰酸酯; 3-氯苯基异氰酸酯

Database IDs

• CAS Number: 2909-38-8
• EC Number: 220-822-5
• MDL Number: MFCD00002016
• Beilstein Number: 742445
• PubChem SID: 24854750; 162095998; 24855440
• PubChem CID: 17968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4868462
• LogD (pH = 7.4): 2.4868462
• Log P: 2.4868462
• Molar Refractivity: 39.9348 cm^3
• Polarizability: 14.537634 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12 - 14°C; -4 °C(lit.); -4.4°C; -4°C
• Boiling Point: 113-114 °C/43 mmHg(lit.); 113-114°C; 204°C
• Flash Point: 179.6 °F; 82 °C; 86°C(186°F)
• Density: 1.26 g/ml; 1.26 g/mL at 25 °C(lit.); 1.260
• Refractive Index: 1.5576; n20/D 1.559; n20/D 1.559(lit.)
• Hydrophobicity(logP): 0.628

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: NQ8560000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+); Irritant (Xi)
• UN Number: 2206; UN3382
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; I
• Risk Statements: 26-35-37-42; 26-37/38-41-42-51/53; R:36
• Safety Statements: 23-26-28-36/37/39-45; S:26
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H330-H334; H330-H315-H335-H334-H318-H227-H401-H411
• GHS Precautionary statements: P210-P304+P340-P305+P351+P338-P320-P405-P501A; P260-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 2

Product Information

• Purity: ≥95.0% (GC); 95%; 97%; 99%
• Grade: purum
• Linear Formula: ClC6H4NCO

DETAILS

MP Biomedicals - 05215804

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 245682

Packaging
5, 100, 500 g in glass bottle