1,3-bis(propan-2-yl)benzene

• ChemBase ID: 106693
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: CC(C)c1cc(ccc1)C(C)C
• Canonical SMILES: CC(c1cccc(c1)C(C)C)C
• InChI: InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3
• InChIKey: UNEATYXSUBPPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl)benzene
• IUPAC Traditional name: 1,3-diisopropylbenzene
• Synonyms: m-DIISOPROPYLBENZENE; 3-Isopropylcumene; 1,3-Diisopropylbenzene; 间二异丙苯; 1,3-二异丙基苯

Database IDs

• CAS Number: 99-62-7
• EC Number: 202-773-1
• MDL Number: MFCD00008889
• Beilstein Number: 1905828
• PubChem SID: 162089090; 24863973; 24846874
• PubChem CID: 7450

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.463264
• LogD (pH = 7.4): 4.463264
• Log P: 4.463264
• Molar Refractivity: 54.4396 cm^3
• Polarizability: 21.310165 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -63 °C(lit.); -63°C; -63°C
• Boiling Point: 203 °C(lit.); 204°C; 204°C
• Flash Point: 170.6 °F; 76°C(170°F); 77 °C
• Auto Ignition Point: 840 °F
• Density: 0.856; 0.856 g/mL at 25 °C(lit.); 0.8701 g/ml
• Refractive Index: 1.4890; n20/D 1.488; n20/D 1.488(lit.)

Safety Information

• RTECS: CZ6334000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: R:22-51/53
• Safety Statements: S:61-36/37/39
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Pharmacology Properties

• Gene Information: human ... GABRA1(2554)

Product Information

• Purity: ≥95% (GC); 96%
• Grade: technical
• Impurities: <5% 1,2 and 1,4- isomer; isomeric compounds, residual
• Linear Formula: C6H4[CH(CH3)2]2

DETAILS

MP Biomedicals - 05201030

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 113263

Packaging
100, 500 g in glass bottle