1-bromo-3-isothiocyanatobenzene

• ChemBase ID: 87378
• Molecular Formular: C7H4BrNS
• Molecular Mass: 214.08236
• Monoisotopic Mass: 212.92478213
• SMILES: N(=C=S)c1cc(ccc1)Br
• Canonical SMILES: S=C=Nc1cccc(c1)Br
• InChI: InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• InChIKey: ZMGMGHNOACSMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-isothiocyanatobenzene
• IUPAC Traditional name: 1-bromo-3-isothiocyanatobenzene
• Synonyms: 3-Bromophenyl isothiocyanate; 3-Bromophenyl isothiocyanate; 1-bromo-3-isothiocyanatobenzene; 3-溴苯基异硫氰酸酯; 3-溴异硫氰酸苯酯

Database IDs

• CAS Number: 2131-59-1
• MDL Number: MFCD00004803
• Beilstein Number: 2081173
• PubChem SID: 24855298; 162074481
• PubChem CID: 16481

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7638226
• LogD (pH = 7.4): 3.7638237
• Log P: 3.7638237
• Molar Refractivity: 50.7437 cm^3
• Polarizability: 18.758884 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 255-256°C; 256 °C(lit.); 256°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: 1.6850
• Hydrophobicity(logP): 4.336

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: NX8350000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 20/21/22-36/37/38-42
• Safety Statements: 22-26-36/37-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311; P280-P303+P361+P353-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: BrC6H4NCS

DETAILS

Sigma Aldrich - 253162

Packaging
5 g in glass bottle