pentanoyl chloride

• ChemBase ID: 123363
• Molecular Formular: C5H9ClO
• Molecular Mass: 120.57736
• Monoisotopic Mass: 120.03419259
• SMILES: C(=O)(Cl)CCCC
• Canonical SMILES: CCCCC(=O)Cl
• InChI: InChI=1S/C5H9ClO/c1-2-3-4-5(6)7/h2-4H2,1H3
• InChIKey: XGISHOFUAFNYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentanoyl chloride
• IUPAC Traditional name: pentanoyl chloride
• Synonyms: pentanoyl chloride; Valeroyl chloride; Pentanoyl chloride; Valeryl chloride; 戊酰氯

Database IDs

• CAS Number: 638-29-9
• EC Number: 211-330-1
• MDL Number: MFCD00000757
• Beilstein Number: 506293
• PubChem SID: 162217716; 24849658; 24890027
• PubChem CID: 61186

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8996571
• LogD (pH = 7.4): 1.8996571
• Log P: 1.8996571
• Molar Refractivity: 30.3311 cm^3
• Polarizability: 11.898761 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -110°C
• Boiling Point: 125-127 °C(lit.); 125-127°C
• Flash Point: 32 °C; 32°C(89°F); 89.6 °F
• Density: 0.995 g/mL at 20 °C; 1.010; 1.016 g/mL at 25 °C(lit.)
• Refractive Index: 1.4200; n20/D 1.42(lit.); n20/D 1.420

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2502; UN2502
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-20/22-34; 10-20-35
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314-H331; H301-H332-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; 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 2502 8/PG 2

Product Information

• Purity: ≥98.0% (T); 98%
• Grade: purum
• Linear Formula: CH3(CH2)3COCl

DETAILS

Sigma Aldrich - 157147

Packaging
25, 100 g in glass bottle