1-bromo-4-(isocyanatomethyl)benzene

• ChemBase ID: 148224
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: c1cc(ccc1CN=C=O)Br
• Canonical SMILES: O=C=NCc1ccc(cc1)Br
• InChI: InChI=1S/C8H6BrNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
• InChIKey: IXWMDGLNJQNMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(isocyanatomethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(isocyanatomethyl)benzene
• Synonyms: 1-Bromo-4-(isocyanatomethyl)benzene; 4-Bromobenzyl isocyanate; 1-溴-4-(异氰酸基甲基)苯; 4-溴苄基异氰酸酯

Database IDs

• CAS Number: 302912-23-8
• MDL Number: MFCD01863681
• PubChem SID: 162242400; 24873561
• PubChem CID: 4374617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.450606
• LogD (pH = 7.4): 2.450606
• Log P: 2.450606
• Molar Refractivity: 45.5736 cm^3
• Polarizability: 17.36179 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 266 °C(lit.)
• Density: 1.514 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.571(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36-42
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H319-H332-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: BrC6H4CH2NCO

DETAILS

Sigma Aldrich - 511803

Packaging
1, 5 g in glass bottle