1,4-bis(propan-2-yl)benzene

• ChemBase ID: 110439
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: CC(C)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3
• InChIKey: SPPWGCYEYAMHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(propan-2-yl)benzene
• IUPAC Traditional name: diisopropylbenzene
• Synonyms: 1,4-Diisopropylbenzene; p-DIISOPROPYLBENZENE; 1,4-Diisopropylbenzene; 1,4-二异丙基苯

Database IDs

• CAS Number: 100-18-5
• EC Number: 202-826-9
• MDL Number: MFCD00008892
• Beilstein Number: 1854739
• PubChem SID: 24863977; 162095877; 24863975; 24847712
• PubChem CID: 7486

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: 21.309843 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -17 °C(lit.); -17°C; -17°C
• Boiling Point: 210 °C(lit.); 210°C; 210°C
• Flash Point: 168.8 °F; 76 °C; 76°C(170°F)
• Density: 0.857; 0.857 g/mL at 25 °C(lit.); 0.8701 g/ml
• Refractive Index: 1.4890; n20/D 1.489; n20/D 1.489(lit.); n20/D 1.490
• Vapor Pressure: 0.25 mmHg ( 20 °C)
• Vapor Density: 5.6 (vs air)

Safety Information

• RTECS: CZ6360000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38; 38-53; R:22-51/53
• Safety Statements: 26-36; S:61-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335; H315-H413
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥97.0% (GC); ≥99.5% (GC); 95+%; 97%; 99%
• Grade: analytical standard; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H4[CH(CH3)2]2

DETAILS

MP Biomedicals - 05215035

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 126276

Packaging
25, 100 g in glass bottle