1-chloropropane

• ChemBase ID: 112140
• Molecular Formular: C3H7Cl
• Molecular Mass: 78.54068
• Monoisotopic Mass: 78.0236279
• SMILES: CCCCl
• Canonical SMILES: CCCCl
• InChI: InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3
• InChIKey: SNMVRZFUUCLYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloropropane
• IUPAC Traditional name: propachlor; 1-chloropropane
• Synonyms: 1-CHLOROPROPANE; chloromethylethane; propyl chloride; 1-propyl chloride; N-Propyl chloride; 1-Chloropropane; 丙基氯; 1-氯丙烷

Database IDs

• CAS Number: 540-54-5
• EC Number: 208-749-7
• MDL Number: MFCD00000995
• Beilstein Number: 1730771
• PubChem SID: 162097372; 24892904; 24845307; 24887949
• PubChem CID: 10899
• CHEMBL: 15697
• Chemspider ID: 10437
• Wikipedia Title: N-Propyl_chloride

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7153451
• LogD (pH = 7.4): 1.7153451
• Log P: 1.7153451
• Molar Refractivity: 20.5849 cm^3
• Polarizability: 8.079506 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.27 g/100 ml at 20 °C in water; fully miscible in diethyl ether; fully miscible in ethanol
• Apperance: Colorless liquid
• Melting Point: -122.8°C; -123 °C(lit.)
• Boiling Point: 46.7°C; 46-47 °C(lit.)
• Flash Point: -.4 °F; -18 °C
• Auto Ignition Point: 968 °F
• Density: 0.890; 0.892 g/mL at 25 °C(lit.)
• Refractive Index: 1.3886; n20/D 1.388; n20/D 1.388(lit.)
• Vapor Pressure: 5.51 psi ( 20 °C)
• Vapor Density: 2.71 (vs air)
• Viscosity: 4.416 cP at 0 °C; 3.589 cP at 20 °C

Safety Information

• RTECS: TX4400000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1278
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22; R:11-20/21/22; R11 R20 R21 R22
• Safety Statements: 9-29; S:9-29; S9 S16 S26 S29 S36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• Main Hazard: Extremely flammable liquid and vapor. Vapor may cause flash fire. Harmful if swallowed or inhaled. May be harmful if absorbed through skin. Affects central nervous system. Causes irritation to skin, eyes and respiratory tract.
• NFPA704:
  

  3

  2

  0
• Explode Limits: 11 %
• GHS Hazard statements: H225-H302-H312-H332
• GHS Precautionary statements: P210-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1278 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); ≥99.5% (GC); ≥99.9% (GC); 98%
• Grade: analytical standard; analytical standard, for environmental analysis; puriss.; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CH2CH2Cl

DETAILS

MP Biomedicals - 05222712

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C68555

Packaging
100, 500 mL in glass bottle