cyclohexylbenzene

• ChemBase ID: 80763
• Molecular Formular: C12H16
• Molecular Mass: 160.25544
• Monoisotopic Mass: 160.12520051
• SMILES: c1ccccc1C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
• InChIKey: IGARGHRYKHJQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexylbenzene
• IUPAC Traditional name: phenyl cyclohexane
• Synonyms: Phenylcyclohexane; Cyclohexylbenzene; Phenylcyclohexane; Cyclohexylbenzene; Phenylcyclohexane; CYCLOHEXYLBENZENE; 环己基苯; 环己基苯; 苯基环己烷

Database IDs

• CAS Number: 827-52-1
• EC Number: 212-572-0
• MDL Number: MFCD00001451
• Beilstein Number: 1906803
• PubChem SID: 24891957; 162067883; 24887285
• PubChem CID: 13229

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.088235
• LogD (pH = 7.4): 4.088235
• Log P: 4.088235
• Molar Refractivity: 52.2496 cm^3
• Polarizability: 20.64609 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 4-7 °C(lit.); 5-6°C; 5-6°C
• Boiling Point: 239-240 °C(lit.); 239-240°C; 239-240°C
• Flash Point: 177.8 °F; 81 °C; 98°C; 98°C(208°F)
• Density: 0.945; 0.95 g/mL at 25 °C(lit.)
• Refractive Index: 1.5260; n20/D 1.526; n20/D 1.526(lit.)

Safety Information

• Storage Warning: Harmful
• RTECS: CZ1330000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3082; UN3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-36/38-50/53; 36/38-50/53
• Safety Statements: 26-37-60-61; 26-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H410; H400-H410-H315-H319
• GHS Precautionary statements: P273-P305 + P351 + P338-P501; P280G-P273-P305+P351+P338-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥97%; ≥97.0% (GC); 97%; 97+%
• Grade: purum
• Linear Formula: C6H5C6H11

DETAILS

MP Biomedicals - 05214150

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C104809

Packaging
25, 100 g in glass bottle