1-bromo-4-isocyanato-2-methylbenzene

• ChemBase ID: 35903
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: C(=Nc1cc(c(cc1)Br)C)=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)C)Br
• InChI: InChI=1S/C8H6BrNO/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3
• InChIKey: AYFMPMKATOGAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-isocyanato-2-methylbenzene
• IUPAC Traditional name: 1-bromo-4-isocyanato-2-methylbenzene
• Synonyms: 4-Bromo-3-methylphenyl isocyanate; 1-Bromo-4-isocyanato-2-methylbenzene; 4-溴-3-甲基异氰酸苯酯

Database IDs

• CAS Number: 1591-97-5
• MDL Number: MFCD01863700
• PubChem SID: 24873608; 160999210
• PubChem CID: 5204800

CALCULATED PROPERTIES

• Polarizability: 17.273106 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Boiling Point: 245 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.507 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.584(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• 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
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: BrC6H3(CH3)NCO

DETAILS

Sigma Aldrich - 512087

Packaging
5 g in glass bottle