2-chlorobenzaldehyde

• ChemBase ID: 75841
• Molecular Formular: C7H5ClO
• Molecular Mass: 140.567
• Monoisotopic Mass: 140.00289246
• SMILES: O=Cc1c(cccc1)Cl
• Canonical SMILES: O=Cc1ccccc1Cl
• InChI: InChI=1S/C7H5ClO/c8-7-4-2-1-3-6(7)5-9/h1-5H
• InChIKey: FPYUJUBAXZAQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzaldehyde
• IUPAC Traditional name: 2-chlorobenzaldehyde
• Synonyms: o-CHLOROBENZALDEHYDE; 2-Chlorobenzaldehyde; O-Chloro-benzaldehyde; 2-Chlorobenzaldehyde; 2-Chlorobenzoic Aldehyde; 2-Chlorophenylcarboxaldehyde; NSC 15347; O-Chlorobenzaldehyde; O-Chlorobenzenecarboxaldehyde; O-Chloroformylbenzene; 2-Chlorobenzaldehyde; 邻氯苯甲醛; 2-氯苯甲醛

Database IDs

• CAS Number: 89-98-5
• EC Number: 201-956-3
• MDL Number: MFCD00003304
• Beilstein Number: 385877
• PubChem SID: 162040759; 24847637; 24854053
• PubChem CID: 6996

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2897928
• LogD (pH = 7.4): 2.2897928
• Log P: 2.2897928
• Molar Refractivity: 37.4468 cm^3
• Polarizability: 14.106667 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Clear Colourless Oil
• Melting Point: 10-12°C; 11.6°C; 9-11 °C(lit.); 9-12°C
• Boiling Point: 209-215 °C(lit.); 209-215°C; 211.9°C; 212°C
• Flash Point: 188.6 °F; 87 °C; 87°C; 87°C(188°F)
• Auto Ignition Point: 746 °F
• Density: 1.248 g/mL at 25 °C(lit.); 1.249; 1.25 g/ml
• Refractive Index: 1.566; 1.5675; n20/D 1.566(lit.); n20/D 1.567
• Vapor Pressure: 1.27 mmHg ( 50 °C)
• Vapor Density: 4.84 (vs air)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Air Sensitive; Corrosive/Light Sensitive/Air Sensitive/Store under Argon
• RTECS: CU5075000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34; R:34
• Safety Statements: 26-45; S:26-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• 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 3

Product Information

• Purity: ≥98.0% (GC); 97%; 99%
• Grade: purum
• Impurities: ≤2% 2-chlorobenzoic acid
• Quality: dist.
• Linear Formula: ClC6H4CHO

DETAILS

Sigma Aldrich - 124974

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 23470

Caution
oxidizes easily

REFERENCES

• For experimental details for the direct conversion to the benzoyl chloride by reaction with chlorine, see: Org. Synth. Coll., 1, 155 (1941).