1-bromo-3-isocyanatobenzene

• ChemBase ID: 85823
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: N(=C=O)c1cc(ccc1)Br
• Canonical SMILES: O=C=Nc1cccc(c1)Br
• InChI: InChI=1S/C7H4BrNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• InChIKey: VQVBCZQTXSHJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-isocyanatobenzene
• IUPAC Traditional name: 1-bromo-3-isocyanatobenzene
• Synonyms: 1-bromo-3-isocyanatobenzene; 3-Bromophenyl isocyanate; 3-Bromophenyl isocyanate; 3-溴苯基异氰酸酯; 异氰酸 3-溴苯酯

Database IDs

• CAS Number: 23138-55-8
• MDL Number: MFCD00002014
• Beilstein Number: 2802537
• PubChem SID: 162072939; 24855197
• PubChem CID: 141001

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: 15.539389 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220 °C(lit.); 220°C; 220°C
• Flash Point: 108 °C; 108°C; 108°C(226°F); 226.4 °F
• Density: 1.586; 1.586 g/mL at 25 °C(lit.)
• Refractive Index: 1.5855; n20/D 1.5855(lit.)

Safety Information

• Storage Warning: Harmful/Toxic/Store under Argon/Moisture Sensitive/Keep Cold; Moisture Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 20/21/22-36/37-36/37/38; 23-36/37/38-42
• Safety Statements: 23-26-27-28-36/37/39; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H330-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; 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

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H4NCO

DETAILS

Sigma Aldrich - 252298

Packaging
5 g in glass bottle