benzoyl chloride

• ChemBase ID: 89840
• Molecular Formular: C7H5ClO
• Molecular Mass: 140.567
• Monoisotopic Mass: 140.00289246
• SMILES: O=C(c1ccccc1)Cl
• Canonical SMILES: ClC(=O)c1ccccc1
• InChI: InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H
• InChIKey: PASDCCFISLVPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzoyl chloride
• IUPAC Traditional name: benzoyl chloride
• Synonyms: Benzoyl chloride 99%; Benzenecarbonyl Chloride; Benzoic Acid, Chloride; Benzoyl Chloride; a-Chlorobenzaldehyde; BENZOYL CHLORIDE ACS REAGENT GRADE; Benzoyl chloride; Benzoyl chloride; 苯甲酰氯

Database IDs

• CAS Number: 98-88-4
• EC Number: 202-710-8
• MDL Number: MFCD00000653
• Beilstein Number: 471389
• Merck Index: 141112
• PubChem SID: 24859253; 24891577; 24855444; 24854420; 24847897; 162076695
• PubChem CID: 7412
• Chemspider ID: 7134
• KEGG ID: C19168
• Wikipedia Title: Benzoyl_chloride

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1641583
• LogD (pH = 7.4): 2.1641583
• Log P: 2.1641583
• Molar Refractivity: 37.1727 cm^3
• Polarizability: 14.077384 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: reacts in water
• Apperance: colorless liquid
• Melting Point: -.6 °C; -1 °C(lit.); -1°C; -1°C
• Boiling Point: 197.2°C; 197-199°C; 198 °C(lit.); 198°C; 198.3 °C at 1013 hPa
• Flash Point: 161.6 °F; 69°C(156°F); 72 °C; 72°C; 93 °C (closed cup and DIN 51755)
• Auto Ignition Point: 1056 °F; 600 °C
• Density: 1.21 g/cm^3 at 20 °C; 1.21 g/mL, liquid; 1.211; 1.211 g/mL at 25 °C(lit.)
• Refractive Index: 1.553; 1.5535; n20/D 1.553; n20/D 1.553(lit.)
• Vapor Pressure: .5 hPa at 20 °C; 1 mmHg ( 32 °C)
• Vapor Density: 4.88 (air = 1); 4.88 (vs air)
• Transition Temperature: freezing point -2.0-0.0 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• RTECS: DM6600000
• European Hazard Symbols: Corrosive (C); Toxic (T); X
• UN Number: 1736; UN1736
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Australian Hazchem: 4W
• Risk Statements: 20/21/22-34-43; R:34; R34
• Safety Statements: (S1/2) S26 S45; 26-36/37/39-45; S:26-45
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 137
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• Explode Limits: 4.9 %
• GHS Hazard statements: H302 + H312 + H332-H314-H317; H311-H302-H332-H317-H314-H318-H227
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-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 1736 8/PG 2

Product Information

• Purity: ≥98%; ≥98.0%; ≥98.5% (T); ≥99%; ≥99% (GC); ≥99.5% (T); 98.0-100.5% (ACS specification); 99%; 99+%
• Grade: ACS; ACS reagent; purum; REAGENT; ReagentPlus®; SAJ first grade
• Ignition Residue: ≤0.005%
• Impurities: ≤0.002% P compounds; ≤0.002% phosphorous compounds (as P)
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.001%; Fe: ≤0.5 mg/kg; heavy metals (as Pb): ≤0.001%; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Linear Formula: C6H5COCl

DETAILS

MP Biomedicals - 02193881

ACS Reagent Grade
Purity: >98%

Sigma Aldrich - 240540

Packaging
100 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 320153

Packaging
1 L in PVC coated
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 259950

Packaging
1 L in glass bottle
5, 100, 250 mL in glass bottle

Sigma Aldrich - B12695

Packaging
1, 2.5, 4 L in glass bottle
25 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC