1-chloro-2,3,3-trifluorocyclobut-1-ene

• ChemBase ID: 94593
• Molecular Formular: C4H2ClF3
• Molecular Mass: 142.5068896
• Monoisotopic Mass: 141.9797124
• SMILES: ClC1=C(F)C(C1)(F)F
• Canonical SMILES: FC1=C(Cl)CC1(F)F
• InChI: InChI=1S/C4H2ClF3/c5-2-1-4(7,8)3(2)6/h1H2
• InChIKey: NTBUBNMKBVNZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,3,3-trifluorocyclobut-1-ene
• IUPAC Traditional name: 1-chloro-2,3,3-trifluorocyclobut-1-ene
• Synonyms: 1-Chloro-2,3,3-trifluorocyclobutene; 1-Chloro-2,3,3-trifluorocyclobutene 97%; 1-氯-2,3,3-三氟环丁烯

Database IDs

• CAS Number: 694-62-2
• MDL Number: MFCD00041524
• Beilstein Number: 2243404
• PubChem SID: 162081247
• PubChem CID: 136506

CALCULATED PROPERTIES

• Acid pKa: 16.36538
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.510345
• LogD (pH = 7.4): 1.510345
• Log P: 1.510345
• Molar Refractivity: 24.2824 cm^3
• Polarizability: 8.732621 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 51-52 °C(lit.); 51-52°C; 51-52°C
• Flash Point: -15 °C; -15°C; -15°C(5°F); 5 °F
• Density: 1.355; 1.355 g/mL at 25 °C(lit.)
• Refractive Index: 1.367; 1.3670; n20/D 1.365(lit.)

Safety Information

• Storage Warning: Highly Flammable/Harmful/Irritant
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22-36/37
• Safety Statements: 16-23-26-33-36/37; 16-26-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332-H335; H225-H302-H312-H332-H319-H335
• GHS Precautionary statements: P210-P261-P280H-P243-P305+P351+P338; P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H2ClF3