1-chloro-2-(isocyanatomethyl)benzene

• ChemBase ID: 148533
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: c1ccc(c(c1)CN=C=O)Cl
• Canonical SMILES: O=C=NCc1ccccc1Cl
• InChI: InChI=1S/C8H6ClNO/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4H,5H2
• InChIKey: IBRWLEYNCGRJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(isocyanatomethyl)benzene
• IUPAC Traditional name: 1-chloro-2-(isocyanatomethyl)benzene
• Synonyms: 2-Chlorobenzyl isocyanate; 2-氯苄基异氰酸酯

Database IDs

• CAS Number: 55204-93-8
• MDL Number: MFCD00673061
• PubChem SID: 24872256; 162242708
• PubChem CID: 2733367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2858982
• LogD (pH = 7.4): 2.2858982
• Log P: 2.2858982
• Molar Refractivity: 42.7556 cm^3
• Polarizability: 16.390572 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 238 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.149 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.547(lit.)

Safety Information

• 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: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: ClC6H4CH2NCO

DETAILS

Sigma Aldrich - 487260

Packaging
1, 5 g in glass bottle