5-bromo-2-isocyanato-1,3-dimethylbenzene

• ChemBase ID: 147875
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: Cc1cc(cc(c1N=C=O)C)Br
• Canonical SMILES: O=C=Nc1c(C)cc(cc1C)Br
• InChI: InChI=1S/C9H8BrNO/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3
• InChIKey: XGBDVSJAHTYSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-isocyanato-1,3-dimethylbenzene
• IUPAC Traditional name: 5-bromo-2-isocyanato-1,3-dimethylbenzene
• Synonyms: 4-Bromo-2,6-dimethylphenyl isocyanate; 4-溴-2,6-二甲苯基异氰酸酯; 4-溴-2,6-二甲基苯基异氰酸酯

Database IDs

• CAS Number: 77159-76-3
• EC Number: 000-000-0
• MDL Number: MFCD00037040
• Beilstein Number: 5506753
• PubChem SID: 24871531; 162242057
• PubChem CID: 4430747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.678397
• LogD (pH = 7.4): 3.678397
• Log P: 3.678397
• Molar Refractivity: 52.8352 cm^3
• Polarizability: 19.011507 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C; 62-64 °C(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• 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; 23/25-36/37/38-42
• Safety Statements: 22-26-36/37-45; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H330-H315-H319-H335-H334; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: BrC6H2(CH3)2NCO

DETAILS

Sigma Aldrich - 478628

Packaging
2 g in glass bottle
500 mg in glass bottle