(1Z)-1,3-dichloroprop-1-ene

• ChemBase ID: 125125
• Molecular Formular: C3H4Cl2
• Molecular Mass: 110.96986
• Monoisotopic Mass: 109.96900549
• SMILES: ClC=CCCl
• Canonical SMILES: ClCC=CCl
• InChI: InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2
• InChIKey: UOORRWUZONOOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-1,3-dichloroprop-1-ene; 1,3-dichloroprop-1-ene
• IUPAC Systematic name: 1-Propene, 1,3-dichloro-, (1E)-
• IUPAC Traditional name: dichloropropene; telone II
• Synonyms: Vorlex 201, dichloro-1,3-propene; 1,3-dichloro-1-propene; 1,3-dichloro-2-propene; alpha-chloroallylchloride; chloroallylchloride; gamma-chloroallylchloride; chloroallyl chloride; chloroorpropenyl chloride; 3-dichloropropylene; 3-e; DCP; 1,3-Dichloropropene; 1,3-Dichloropropene, cis + trans; cis-1,3-Dichloropropene; AQL Agrocelhone; DD92, 1,3-e; Dorlone; Nematoe; Telone; Nemee; cis-Dichloropropene; Di-Trapex Ce; 1,3-二氯丙烯, 顺式 + 反式; 顺-1,3-二氯丙烯

Database IDs

• CAS Number: 542-75-6; 10061-01-5
• EC Number: 208-826-5; 233-195-8
• MDL Number: MFCD00062949; MFCD00000985
• Beilstein Number: 1719556
• Merck Index: 143075
• PubChem SID: 162219475; 24863503; 24871386
• PubChem CID: 24726; 24883
• CHEBI ID: 18918
• CHEMBL: 155926
• Chemspider ID: 23117
• KEGG ID: C18627
• MeSH Name: 1,3-dichloro-1-propene
• Unique Ingredient Identifier: 9H780918D0
• Wikipedia Title: 1,3-Dichloropropene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8844621
• LogD (pH = 7.4): 1.8844621
• Log P: 1.8844621
• Molar Refractivity: 25.2766 cm^3
• Polarizability: 9.731633 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2.18 g/L (cis) @ 25 °C; 2.32 g/L (trans) @ 25 °C in water
• Apperance: Colorless to straw-colored liquid, sweet chloroform-like odor
• Melting Point: -84.5 °C; ca -84°C
• Boiling Point: 104 °C (cis); 112 °C (trans); 104 °C(lit.); 105-106°C
• Flash Point: 21°C(70°F); 23 °C; 28 °C; 73.4 °F
• Auto Ignition Point: > 500 °C
• Density: 1.181; 1.217 g/mL (cis); 1.224 g/mL (trans); 1.225 g/mL at 25 °C(lit.)
• Refractive Index: 1.4701; n20/D 1.4675(lit.)
• Vapor Pressure: 34.4 mm Hg @ 25 °C (cis); 23.0 mm Hg @ 25 °C (trans)
• Partition Coefficient: 1.82

Safety Information

• RTECS: UC8310000; UC8325000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2047; UN2047
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; 3; II
• Risk Statements: 10-20/21-25-36/37/38-43-50/53; 10-20-24/25-36/37/38-43-50/53-65; 49-10-20-24/25-36/37/38-43-68-50/53-65
• Safety Statements: (1/2-)-36/37-45-60-61; 36/37-45-60-61
• TSCA Listed: 是
• EU Index: 208-826-5
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• NFPA704:
  

  3

  2

  0
• Permissible exposure limit: 1
• Explode Limits: 5.3% - 14.5% (80 °C)
• GHS Hazard statements: H225-H311-H302-H332-H315-H319-H317-H335-H350-H304-H341-H400-H410; H226-H301-H304-H311-H315-H317-H319-H332-H335-H410
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P273-P280-P301 + P310-P305 + P351 + P338-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2047 3/PG 2; UN 2047 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; tech. 90%
• Grade: analytical standard
• Packaging: ampule of 100 mg
• Linear Formula: ClCH2CH=CHCl

DETAILS

Sigma Aldrich - 377414

Packaging
1 mL in glass bottle