1-bromo-2-isothiocyanatobenzene

• ChemBase ID: 7915
• Molecular Formular: C7H4BrNS
• Molecular Mass: 214.08236
• Monoisotopic Mass: 212.92478213
• SMILES: c1ccc(c(c1)N=C=S)Br
• Canonical SMILES: S=C=Nc1ccccc1Br
• InChI: InChI=1S/C7H4BrNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
• InChIKey: PAFORXDSYWMYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-isothiocyanatobenzene
• IUPAC Traditional name: 1-bromo-2-isothiocyanatobenzene
• Synonyms: 2-Bromophenyl isothiocyanate; 2-Bromophenyl isothiocyanate; 2-溴苯基异硫氰酸酯; 2-溴苯基 异硫氰酸酯

Database IDs

• CAS Number: 13037-60-0
• EC Number: 000-000-0
• MDL Number: MFCD00004799
• Beilstein Number: 2802536
• PubChem SID: 24855297; 160971222
• PubChem CID: 611654

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7638233
• LogD (pH = 7.4): 3.7638237
• Log P: 3.7638237
• Molar Refractivity: 50.7437 cm^3
• Polarizability: 18.765219 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20°C
• Boiling Point: 256-257°C; 257 °C/770 mmHg(lit.); 257°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.591; 1.591 g/mL at 25 °C(lit.)
• Refractive Index: 1.6843; n20/D 1.6843(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; Moisture Sensitive; MOISTURE SENSITIVE, LACHRYMATOR, TOXIC, CORROSIVE
• 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: false; 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: BrC6H4NCS

DETAILS

Sigma Aldrich - 253154

Packaging
5 g in glass bottle