3-methylhexanedioyl dichloride

• ChemBase ID: 140083
• Molecular Formular: C7H10Cl2O2
• Molecular Mass: 197.0591
• Monoisotopic Mass: 196.00578492
• SMILES: CC(CCC(=O)Cl)CC(=O)Cl
• Canonical SMILES: ClC(=O)CCC(CC(=O)Cl)C
• InChI: InChI=1S/C7H10Cl2O2/c1-5(4-7(9)11)2-3-6(8)10/h5H,2-4H2,1H3
• InChIKey: YDDUPABDRNKFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhexanedioyl dichloride
• IUPAC Traditional name: 3-methylhexanedioyl dichloride
• Synonyms: 3-Methyladipoyl chloride; 3-甲基己二酰氯

Database IDs

• CAS Number: 44987-62-4
• MDL Number: MFCD00009675
• PubChem SID: 24854110; 162234327
• PubChem CID: 543802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8443327
• LogD (pH = 7.4): 1.8443327
• Log P: 1.8443327
• Molar Refractivity: 45.0046 cm^3
• Polarizability: 17.627888 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-119 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.217 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-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 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: ClCOCH2CH2CH(CH3)CH2COCl

DETAILS

Sigma Aldrich - 235520

Packaging
5 g in glass bottle