1-(chloromethyl)-4-isocyanatobenzene

• ChemBase ID: 147381
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: c1cc(ccc1CCl)N=C=O
• Canonical SMILES: ClCc1ccc(cc1)N=C=O
• InChI: InChI=1S/C8H6ClNO/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H,5H2
• InChIKey: OBYMZHLTKVXPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-isocyanatobenzene
• IUPAC Traditional name: 1-(chloromethyl)-4-isocyanatobenzene
• Synonyms: 4-(Chloromethyl)phenyl isocyanate; 4-(氯甲基)苯基异氰酸酯; 4-氯甲基苯基异氰酸酯

Database IDs

• CAS Number: 29173-65-7
• EC Number: 000-000-0
• MDL Number: MFCD00134403
• Beilstein Number: 2828900
• PubChem SID: 162241569; 24863357
• PubChem CID: 2733319

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

PROPERTIES

Physical Property

• Melting Point: 30-35°C; 32-33 °C(lit.)
• Boiling Point: 115-117°C/10mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.216; 1.216 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34-42/43; 20/21/22-36/37/38
• Safety Statements: 22-26-36/37/39-45; 7-26-27-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H317-H334-H314-H318
• GHS Precautionary statements: P260-P285-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: ClCH2C6H4NCO

DETAILS

Sigma Aldrich - 375047

Packaging
5 g in glass bottle