1-bromo-4-isocyanatobenzene

• ChemBase ID: 147513
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: c1cc(ccc1N=C=O)Br
• Canonical SMILES: O=C=Nc1ccc(cc1)Br
• InChI: InChI=1S/C7H4BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChIKey: CZQIJQFTRGDODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-isocyanatobenzene
• IUPAC Traditional name: benzene, 1-bromo-4-isocyanato-
• Synonyms: 4-Bromophenyl isocyanate; 1-bromo-4-isocyanatobenzene; 异氰酸 4-溴苯酯; 对溴苯基 异氰酸酯

Database IDs

• CAS Number: 2493-02-9
• EC Number: 219-662-9
• MDL Number: MFCD00002022
• Beilstein Number: 508203
• Merck Index: 141430
• PubChem SID: 162241701; 24854490
• PubChem CID: 75609

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: 15.539068 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-42°C; 42-44 °C(lit.)
• Boiling Point: 157-158°C/14mm; 158 °C/14 mmHg(lit.)
• Flash Point: 109 °C; 109°C(228°F); 228.2 °F

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: CY9035500
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 20/21/22-36/37/38; 23-36/37/38-42
• Safety Statements: 22-26-36/37-45; 7-26-27-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H312 + H332-H315-H319-H335; H330-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: BrC6H4NCO

DETAILS

Sigma Aldrich - 241563

Packaging
10, 50 g in glass bottle