(3R,4S)-3,4-dichlorocyclobut-1-ene

• ChemBase ID: 152862
• Molecular Formular: C4H4Cl2
• Molecular Mass: 122.98056
• Monoisotopic Mass: 121.96900549
• SMILES: C1=C[C@@H]([C@@H]1Cl)Cl
• Canonical SMILES: Cl[C@@H]1C=C[C@@H]1Cl
• InChI: InChI=1S/C4H4Cl2/c5-3-1-2-4(3)6/h1-4H/t3-,4+
• InChIKey: MNOAQNJDZROAPA-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3,4-dichlorocyclobut-1-ene
• IUPAC Traditional name: (3R,4S)-3,4-dichlorocyclobut-1-ene
• Synonyms: cis-3,4-Dichlorocyclobutene; 顺式-3,4-二氯环丁烯

Database IDs

• CAS Number: 2957-95-1
• EC Number: 220-981-0
• MDL Number: MFCD00143990
• Beilstein Number: 1236770
• PubChem SID: 162247005; 24861863
• PubChem CID: 11378482

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9757295
• LogD (pH = 7.4): 1.9757295
• Log P: 1.9757295
• Molar Refractivity: 28.3456 cm^3
• Polarizability: 10.84351 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-76 °C/55 mmHg(lit.)
• Flash Point: 131 °F; 55 °C
• Density: 1.302 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.503

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC)
• Empirical Formula (Hill Notation): C4H4Cl2

DETAILS

Sigma Aldrich - 35635

Packaging
1 mL in glass bottle