propylbenzene

• ChemBase ID: 111208
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: CCCc1ccccc1
• Canonical SMILES: CCCc1ccccc1
• InChI: InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
• InChIKey: ODLMAHJVESYWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propylbenzene
• IUPAC Traditional name: N-propylbenzene; propylbenzene
• Synonyms: n-PROPYLBENZENE; 1-Phenylpropane; Propylbenzene; Isocumene; n-Propylbenzene; 1-苯基丙烷; 正丙苯

Database IDs

• CAS Number: 103-65-1
• EC Number: 203-132-9
• MDL Number: MFCD00009377
• Beilstein Number: 1903006
• Merck Index: 147844
• PubChem SID: 162097088; 24887947; 24870887; 24898610; 24887948
• PubChem CID: 7668

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3758044
• LogD (pH = 7.4): 3.3758044
• Log P: 3.3758044
• Molar Refractivity: 40.3012 cm^3
• Polarizability: 15.856135 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -100°C; -99 °C(lit.); -99°C
• Boiling Point: 159 °C(lit.); 159°C; 159-160°C
• Flash Point: 107.6 °F; 42 °C; 47°C(116°F)
• Auto Ignition Point: 842 °F
• Density: 0.862; 0.862 g/ml; 0.862 g/mL at 25 °C(lit.)
• Refractive Index: 1.4910; n20/D 1.491; n20/D 1.491(lit.); n20/D 1.492
• Vapor Pressure: 2 mmHg ( 20 °C)
• Vapor Density: 4.14 (vs air)

Safety Information

• RTECS: DA8750000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2364; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-37-51/53-65; R:10-37-51/53-65
• Safety Statements: 24-37-61-62; S:24-37-61-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• Explode Limits: 6 %
• GHS Hazard statements: H226-H304-H335-H411; H304-H226-H335-H411-H401
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P261-P273-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2364 3/PG 3

Product Information

• Purity: ≥98.0% (GC); ≥99.0% (GC); ≥99.8% (GC); 98%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5CH2CH2CH3

DETAILS

MP Biomedicals - 05218167

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P52407

Packaging
25, 100, 500 mL in glass bottle

Sigma Aldrich - 82119

Packaging
25, 100 mL in glass bottle