1-bromo-4-isothiocyanatobenzene

• ChemBase ID: 7910
• Molecular Formular: C7H4BrNS
• Molecular Mass: 214.08236
• Monoisotopic Mass: 212.92478213
• SMILES: C(=Nc1ccc(cc1)Br)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)Br
• InChI: InChI=1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChIKey: XQACWEBGSZBLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-isothiocyanatobenzene
• IUPAC Traditional name: P-bromophenyl isothiocyanate; 1-bromo-4-isothiocyanatobenzene
• Synonyms: 1-Bromo-4-isothiocyanatobenzene; 4-Bromophenyl isothiocyanate; 4-Bromophenyl isothiocyanate; 4-溴苯基硫代异氰酸酯; 4-溴苯基异硫氰酸酯

Database IDs

• CAS Number: 1985-12-2
• EC Number: 000-000-0
• MDL Number: MFCD00004808
• Beilstein Number: 878549
• PubChem SID: 24850890; 24856361; 160971217
• PubChem CID: 16133

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7638223
• LogD (pH = 7.4): 3.7638237
• Log P: 3.7638237
• Molar Refractivity: 50.7437 cm^3
• Polarizability: 18.758547 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58 °C(lit.); 56-60 °C; 56-60°C; 60-61°C
• Boiling Point: 144-145°C/5mm
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: Harmful/Irritant; Moisture Sensitive; MOISTURE SENSITIVE, LACHRYMATOR, CORROSIVE
• RTECS: NX8400000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN1759
• 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 97%
• Grade: purum
• Linear Formula: BrC6H4NCS

DETAILS

Sigma Aldrich - 270202

Packaging
5, 25 g in glass bottle