2,3-dimethylbenzoyl chloride

• ChemBase ID: 86916
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: O=C(c1c(c(ccc1)C)C)Cl
• Canonical SMILES: ClC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C9H9ClO/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3
• InChIKey: WFNKMVDATNLZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylbenzoyl chloride
• IUPAC Traditional name: 2,3-dimethylbenzoyl chloride
• Synonyms: 2,3-Dimethylbenzene-1-carbonyl chloride; 2,3-Dimethylbenzoyl chloride; 2,3-二甲基苯甲酰氯

Database IDs

• CAS Number: 21900-46-9
• MDL Number: MFCD00045217
• PubChem SID: 162074032
• PubChem CID: 2800899

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1910012
• LogD (pH = 7.4): 3.1910012
• Log P: 3.1910012
• Molar Refractivity: 47.2551 cm^3
• Polarizability: 17.600811 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2°C
• Boiling Point: 122-124°C; 96-98°C/15mm
• Refractive Index: 1.5550

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%