1-(chloromethyl)-2-isocyanatobenzene

• ChemBase ID: 144969
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: c1ccc(c(c1)CCl)N=C=O
• Canonical SMILES: O=C=Nc1ccccc1CCl
• InChI: InChI=1S/C8H6ClNO/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H,5H2
• InChIKey: XTYOTPBIDRGAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-isocyanatobenzene
• IUPAC Traditional name: 1-(chloromethyl)-2-isocyanatobenzene
• Synonyms: 2-(Chloromethyl)phenyl isocyanate; 2-(氯甲基)苯基异氰酸酯

Database IDs

• CAS Number: 52986-66-0
• EC Number: 000-000-0
• MDL Number: MFCD00077427
• Beilstein Number: 957161
• PubChem SID: 24868776; 162239181
• PubChem CID: 3462650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4700434
• LogD (pH = 7.4): 2.4700437
• Log P: 2.4700437
• Molar Refractivity: 44.9969 cm^3
• Polarizability: 16.316397 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 43-45°C/0.2mm; 45-47 °C/0.2 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.241; 1.241 g/mL at 25 °C(lit.)
• Refractive Index: 1.5670; n20/D 1.567(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2206; UN2922
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 20/21/22-34-42/43
• Safety Statements: 23-26-36/37/39-45; 7-26-27-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332; H331-H302-H312-H317-H334-H314-H318
• GHS Precautionary statements: P260-P285-P303+P361+P353-P305+P351+P338-P405-P501A; P280-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 3

Product Information

• Purity: 97%; 98%
• Linear Formula: ClCH2C6H4NCO

DETAILS

Sigma Aldrich - 453242

Packaging
1, 5 g in glass bottle