propan-2-ylbenzene

• ChemBase ID: 107010
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: CC(C)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)C
• InChI: InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: RWGFKTVRMDUZSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-ylbenzene
• IUPAC Systematic name: prop-2-ylbenzene; 2-phenylpropane
• IUPAC Traditional name: cumene
• Synonyms: ISOPROPYLBENZENE; i-propylbenzene; isopropylbenzene; Cumene; Cumene; 2-Phenylpropane; 异丙基苯; 枯烯

Database IDs

• CAS Number: 98-82-8; 68936-98-1
• EC Number: 202-704-5
• MDL Number: MFCD00008881
• Beilstein Number: 1236613
• Merck Index: 142617
• PubChem SID: 162094574; 24862376; 24857026; 24893103; 24857037
• PubChem CID: 7406
• CHEBI ID: 34656
• Chemspider ID: 7128
• KEGG ID: C14396
• Unique Ingredient Identifier: 8Q54S3XE7K
• Wikipedia Title: Cumene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.218255
• LogD (pH = 7.4): 3.218255
• Log P: 3.218255
• Molar Refractivity: 40.2488 cm^3
• Polarizability: 15.855417 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Apperance: colorless liquid
• Melting Point: 69 - 73°C; -96 °C(lit.); -96°C; -96°C
• Boiling Point: 152°C; 152.7°C; 152-154 °C(lit.); 152-154°C
• Flash Point: 31 °C; 43 °C; 46°C(114°F); 87.8 °F
• Auto Ignition Point: 797 °F
• Density: 0.86 g/ml; 0.862 g cm^-3, liquid; 0.864; 0.864 g/mL at 25 °C(lit.)
• Refractive Index: 1.4910; n20/D 1.491; n20/D 1.491(lit.)
• Vapor Pressure: 8 mmHg ( 20 °C); 9.7 mmHg ( 37.7 °C)
• Vapor Density: 4.1 (vs air)
• Hydrophobicity(logP): 3.569
• Viscosity: 0.777 cP at 21 °C

Safety Information

• RTECS: GR8575000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 1918; UN1918
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-37-51/53-65; R:10-37-51/53-65; R10,R37,R51/53,R65
• Safety Statements: 24-37-61-62; S:24-37-61-62; S24,S37,S61,S62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• Main Hazard: flammable
• Explode Limits: 6.5 %
• GHS Hazard statements: H226-H304-H335-H411; H330-H302-H335-H304-H226-H411-H401
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-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 1918 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99.5% (GC); 95%; 98%; 99%
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5CH(CH3)2

DETAILS

MP Biomedicals - 05202223

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C87657

Packaging
1, 4 L in glass bottle

Sigma Aldrich - 36698

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH