chlorocyclobutane

• ChemBase ID: 8544
• Molecular Formular: C4H7Cl
• Molecular Mass: 90.55138
• Monoisotopic Mass: 90.0236279
• SMILES: C1(Cl)CCC1
• Canonical SMILES: ClC1CCC1
• InChI: InChI=1S/C4H7Cl/c5-4-2-1-3-4/h4H,1-3H2
• InChIKey: STJYMUBZVMSMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chlorocyclobutane
• IUPAC Traditional name: chlorocyclobutane
• Synonyms: Chlorocyclobutane; Cyclobutyl chloride; Cyclobutyl chloride; Cyclobutyl chloride; Chlorocyclobutane; 氯环丁烷; 环丁基氯; 氯环丁烷

Database IDs

• CAS Number: 1120-57-6
• EC Number: 214-314-2
• MDL Number: MFCD00013736
• Beilstein Number: 1900414
• PubChem SID: 160971851; 24860147
• PubChem CID: 70712

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.746148
• LogD (pH = 7.4): 1.746148
• Log P: 1.746148
• Molar Refractivity: 23.1245 cm^3
• Polarizability: 9.196537 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-81°C; 83 °C(lit.); 83°C
• Flash Point: 15.8 °F; -8°C(17°F); -9 °C
• Density: 0.991; 0.991 g/mL at 25 °C(lit.)
• Refractive Index: 1.4332; 1.4360; n20/D 1.436(lit.)

Safety Information

• Storage Warning: FLAMMABLE
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993; UN1127
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-20/21/22
• Safety Statements: 16-33-36/37/39; 9-16-29-33
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H302-H312-H332
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P210-P280
• 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 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H7Cl

DETAILS

Sigma Aldrich - 333565

Packaging
1, 5 g in glass bottle