1-bromo-2-isocyanatobenzene

• ChemBase ID: 87034
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: N(=C=O)c1ccccc1Br
• Canonical SMILES: O=C=Nc1ccccc1Br
• InChI: InChI=1S/C7H4BrNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
• InChIKey: GOOVAYJIVMBWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-isocyanatobenzene
• IUPAC Traditional name: 1-bromo-2-isocyanatobenzene
• Synonyms: 2-Bromophenyl isocyanate; 1-bromo-2-isocyanatobenzene; 2-BROMOPHENYLISOCYANATE; 2-Bromophenyl isocyanate; 2-溴苯基 异氰酸酯; 异氰酸 2-溴苯酯

Database IDs

• CAS Number: 627-18-9; 1592-00-3
• MDL Number: MFCD00001995
• Beilstein Number: 3588447
• PubChem SID: 162074150; 24855160
• PubChem CID: 137097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.651554
• LogD (pH = 7.4): 2.651554
• Log P: 2.651554
• Molar Refractivity: 42.7528 cm^3
• Polarizability: 15.545374 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-58 °C/0.05 mmHg(lit.); 91-92°C/5mm; 91-92°C/5mm
• Flash Point: 107°C(224°F); 108 °C; 226.4 °F
• Density: 1.607; 1.607 g/mL at 25 °C(lit.)
• Refractive Index: 1.5838; 1.5850; n20/D 1.5838(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 22-23-36/37/38-42; 23-36/37/38-42
• Safety Statements: 23-26-36/37-45; 23-26-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H331-H334-H335; H330-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P305 + P351 + P338-P311
• 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: 97%
• Linear Formula: BrC6H4NCO

DETAILS

MP Biomedicals - 05207390

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 251844

Packaging
1, 10 g in glass bottle