3,5-dimethylbenzoyl chloride

• ChemBase ID: 88253
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: O=C(c1cc(cc(c1)C)C)Cl
• Canonical SMILES: ClC(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C9H9ClO/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
• InChIKey: ZJIOBDJEKDUUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylbenzoyl chloride
• IUPAC Traditional name: 3,5-dimethylbenzoyl chloride
• Synonyms: 5-(Chlorocarbonyl)-m-xylene; 5-(Chloroformyl)-m-xylene; 3,5-Dimethylbenzoyl chloride; 3,5-Dimethylbenzoyl chloride; 3,5-二甲基苯甲酰氯

Database IDs

• CAS Number: 6613-44-1
• EC Number: 413-010-9
• MDL Number: MFCD02313742
• PubChem SID: 162075238
• PubChem CID: 81088

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: 17.599955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127°C/20mm; 127°C/20mm
• Density: 1.14; 1.140

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Light Sensitive/Store under Argon; Moisture Sensitive
• RTECS: DM6636900
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34-43
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H317
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 98%