3-bromobenzene-1-sulfonyl chloride

• ChemBase ID: 8800
• Molecular Formular: C6H4BrClO2S
• Molecular Mass: 255.51676
• Monoisotopic Mass: 253.88039005
• SMILES: S(=O)(=O)(c1cc(Br)ccc1)Cl
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H4BrClO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H
• InChIKey: PJGOLCXVWIYXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromobenzenesulfonyl chloride
• Synonyms: 3-Bromobenzenesulfonyl chloride; 3-Bromobenzenesulfonyl chloride; 3-Bromobenzenesulphonyl chloride 98%; 3-溴苯磺酰氯

Database IDs

• CAS Number: 2905-24-0
• MDL Number: MFCD00052313
• Beilstein Number: 2691656
• PubChem SID: 24878844; 160972107
• PubChem CID: 17943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6883016
• LogD (pH = 7.4): 2.6883016
• Log P: 2.6883016
• Molar Refractivity: 47.875 cm^3
• Polarizability: 19.411573 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-33 °C; 30-33°C; 30-33°C; 31 - 33°C
• Boiling Point: 90-91 °C/0.5 mmHg(lit.); 90-91°C/0.5mm; 90-91°C/0.5mm
• Flash Point: >110°C(230°F)
• Density: 1.773; 1.773 g/mL at 25 °C(lit.)
• Refractive Index: 1.5930; n20/D 1.593(lit.)
• Hydrophobicity(logP): 1.033

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 96%; 97%; 98%
• Linear Formula: BrC6H4SO2Cl

DETAILS

Sigma Aldrich - 545716

Packaging
1, 5 g in glass bottle