2,3-dichloroprop-1-ene

• ChemBase ID: 89993
• Molecular Formular: C3H4Cl2
• Molecular Mass: 110.96986
• Monoisotopic Mass: 109.96900549
• SMILES: ClCC(=C)Cl
• Canonical SMILES: ClCC(=C)Cl
• InChI: InChI=1S/C3H4Cl2/c1-3(5)2-4/h1-2H2
• InChIKey: FALCMQXTWHPRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloroprop-1-ene
• IUPAC Traditional name: 2,3-dichloropropene
• Synonyms: 2,3-Dichloro-1-propene; 2-Chloroallyl chloride; 2,3-Dichloroprop-1-ene 97%; 2,3-二氯丙烯; 2,3-二氯-1-丙烯

Database IDs

• CAS Number: 78-88-6
• EC Number: 201-153-8
• MDL Number: MFCD00000943
• Beilstein Number: 1361491
• PubChem SID: 24862352; 24894096; 162076848; 24862353
• PubChem CID: 6565

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8040277
• LogD (pH = 7.4): 1.8040277
• Log P: 1.8040277
• Molar Refractivity: 25.1912 cm^3
• Polarizability: 9.734236 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -83°C; -83°C
• Boiling Point: 93-96°C; 94 °C(lit.); 94°C
• Flash Point: 10 °C; 10°C; 10°C(50°F); 50 °F
• Density: 1.204 g/mL at 25 °C(lit.); 1.209
• Refractive Index: 1.4611; 1.4620; n20/D 1.461; n20/D 1.461(lit.)
• Vapor Pressure: 44 mmHg ( 20 °C)
• Vapor Density: 3.8 (vs air)

Safety Information

• Storage Warning: Highly Flammable/Harmful/Keep Cold
• RTECS: UC8400000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 2047; UN2047
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22-37/38-41-52/53-68; 11-20/21/22-37/38-41-68-52/53
• Safety Statements: 2-9-16-23-26-36/37/39-61; 9-16-23-26-36/37/39-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• Explode Limits: 7.8 %
• GHS Hazard statements: H225-H302-H312-H315-H318-H332-H335-H341-H412; H225-H318-H315-H341-H302-H312-H332-H335-H412; H302-H312-H315-H318-H331-H335-H341-H412
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P273-P280-P305 + P351 + P338; P261-P273-P280-P305 + P351 + P338-P311
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); ≥99.0% (GC); 98%
• Grade: puriss.; purum
• Contains: ~0.05% 2,6-di-tert-butyl-4-methylphenol
• Linear Formula: ClCH2CCl=CH2

DETAILS

Sigma Aldrich - D72603

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 36319

Caution
may discolor to brown on storage

REFERENCES

• Reductive elimination with Zn powder gives allene free from methylacetylene: Org. Synth. Coll., 5, 22 (1973).
• Electron-acceptor, with concomitant reduction to allene, in a high-yield coupling of aryl Grignard reagents to symmetrical biaryls: Tetrahedron Lett., 29, 1293 (1988):