heptanoyl chloride

• ChemBase ID: 147766
• Molecular Formular: C7H13ClO
• Molecular Mass: 148.63052
• Monoisotopic Mass: 148.06549272
• SMILES: CCCCCCC(=O)Cl
• Canonical SMILES: CCCCCCC(=O)Cl
• InChI: InChI=1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
• InChIKey: UCVODTZQZHMTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptanoyl chloride
• IUPAC Traditional name: heptanoyl chloride
• Synonyms: Enanthic chloride; Oenanthic chloride; Heptanoyl chloride; 庚酸氯; 正庚酰氯; 庚酰氯

Database IDs

• CAS Number: 2528-61-2
• EC Number: 219-775-3
• MDL Number: MFCD00000763
• Beilstein Number: 605636
• PubChem SID: 162241949; 24848811; 24886805
• PubChem CID: 17313

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7887945
• LogD (pH = 7.4): 2.7887945
• Log P: 2.7887945
• Molar Refractivity: 39.5331 cm^3
• Polarizability: 15.561712 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -84°C
• Boiling Point: 172-174°C; 173 °C(lit.)
• Flash Point: 154.4 °F; 64°C(147°F); 68 °C
• Density: 0.96 g/mL at 25 °C(lit.); 0.960; 0.965 g/mL at 20 °C
• Refractive Index: 1.4310; n20/D 1.43(lit.); n20/D 1.431

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Highly toxic (T+)
• UN Number: 2920; UN3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 26-34-37; 34
• Safety Statements: 26-36/37/39-38-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H227; H314-H330
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310; P280-P303+P361+P353-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 2920 8/PG 2

Product Information

• Purity: ≥96.0% (T); 99%
• Grade: purum
• Linear Formula: CH3(CH2)5COCl

DETAILS

Sigma Aldrich - 147249

Packaging
25, 100 g in glass bottle