1,3-dichloroprop-1-ene

• ChemBase ID: 78484
• Molecular Formular: C3H4Cl2
• Molecular Mass: 110.96986
• Monoisotopic Mass: 109.96900549
• SMILES: C(=C\CCl)/Cl
• Canonical SMILES: ClC/C=C/Cl
• InChI: InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2
• InChIKey: UOORRWUZONOOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloroprop-1-ene; (1E)-1,3-dichloroprop-1-ene
• IUPAC Traditional name: propylene dichloride; dichloropropene; trans-1,3-dichloropropene
• Synonyms: 1,3-DICHLOROPROPENE-1, LOW BOILING PRACTICAL GRADE; trans-1,3-Dichloro-1-propene; 1,3-Dichloropropene; trans-1,3-Dichloropropene; 1,3-二氯丙烯; 反式-1,3-二氯丙烯

Database IDs

• CAS Number: 542-75-6; 10061-02-6
• EC Number: 208-826-5
• MDL Number: MFCD00000985
• Beilstein Number: 1719556
• PubChem SID: 24871429; 24865216; 24862350; 162043251; 24868910
• PubChem CID: 24726

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

• Melting Point: -84°C
• Boiling Point: 104.3°C; 97-112 °C(lit.)
• Flash Point: 27 °C; 28 °C; 80.6 °F; 82.4 °F
• Density: 1.198 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.466; n20/D 1.472(lit.)

Safety Information

• RTECS: UC8310000; UC8320000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1992; 2047
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; 3
• Risk Statements: 10-20-24/25-36/37/38-43-50/53-65; R:10-20/21-25-36/37/38-43-50/53
• Safety Statements: 36/37-45-60-61; S:45-60-61-36/37
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H304-H311-H315-H317-H319-H332-H335-H410
• GHS Precautionary statements: 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 1992 3/PG 3; UN 2047 3/PG 2
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ~80% (GC); 90%
• Grade: analytical standard; PESTANAL®, analytical standard; PRACTICAL; technical; technical grade
• Packaging: ampule of 100 mg
• Description: cis+trans; mixture of isomers
• Linear Formula: ClCH2CH=CHCl
• Empirical Formula (Hill Notation): C3H4Cl2

DETAILS

MP Biomedicals - 05222891

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 403733

Packaging
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 45440

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH