2-bromo-1-isocyanato-4-methylbenzene

• ChemBase ID: 151761
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: Cc1ccc(c(c1)Br)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1Br)C
• InChI: InChI=1S/C8H6BrNO/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3
• InChIKey: HUSGEXYNVCQXKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-isocyanato-4-methylbenzene
• IUPAC Traditional name: 2-bromo-1-isocyanato-4-methylbenzene
• Synonyms: 2-Bromo-4-methylphenyl isocyanate; 2-溴-4-甲基异氰酸苯酯

Database IDs

• CAS Number: 71189-13-4
• MDL Number: MFCD03701593
• PubChem SID: 24880462; 162245911
• PubChem CID: 5159378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1649754
• LogD (pH = 7.4): 3.1649754
• Log P: 3.1649754
• Molar Refractivity: 47.794 cm^3
• Polarizability: 17.277876 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215-216 °C(lit.)
• Density: 1.494 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5770(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-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

Product Information

• Purity: 96%
• Linear Formula: CH3C6H3BrNCO

DETAILS

Sigma Aldrich - 569003

Caution
Refrigerate
Packaging
1 g in glass bottle