cyclopropylbenzene

• ChemBase ID: 82242
• Molecular Formular: C9H10
• Molecular Mass: 118.1757
• Monoisotopic Mass: 118.07825032
• SMILES: C1C(C1)c1ccccc1
• Canonical SMILES: C1CC1c1ccccc1
• InChI: InChI=1S/C9H10/c1-2-4-8(5-3-1)9-6-7-9/h1-5,9H,6-7H2
• InChIKey: VFSFCYAQBIPUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropylbenzene
• IUPAC Traditional name: cyclopropylbenzene
• Synonyms: 1-cyclopropylbenzene; Phenylcyclopropane; Cyclopropylbenzene; 苯基环丙烷; 环丙基苯

Database IDs

• CAS Number: 873-49-4
• EC Number: 212-839-1
• MDL Number: MFCD00001275
• PubChem SID: 162069361; 24849715
• PubChem CID: 70112

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.754529
• LogD (pH = 7.4): 2.754529
• Log P: 2.754529
• Molar Refractivity: 38.4466 cm^3
• Polarizability: 15.105454 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173.6 °C/753 mmHg(lit.)
• Flash Point: 111.2 °F; 44 °C
• Density: 0.94 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.533(lit.)

Safety Information

• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• 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 3295 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: C6H5C3H5

DETAILS

Sigma Aldrich - 158011

Packaging
5, 25 g in glass bottle