tert-butylbenzene

• ChemBase ID: 75119
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: CC(c1ccccc1)(C)C
• Canonical SMILES: CC(c1ccccc1)(C)C
• InChI: InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
• InChIKey: YTZKOQUCBOVLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butylbenzene
• IUPAC Traditional name: T-butylbenzene
• Synonyms: 2-Methyl-2-phenylpropane; (tert-Butyl)benzene 99%; tert-Butylbenzene; tert-BUTYLBENZENE; 2-甲基-2-苯基丙烷; 叔丁基苯

Database IDs

• CAS Number: 98-06-6
• EC Number: 202-632-4
• MDL Number: MFCD00008816
• Beilstein Number: 1421537
• Merck Index: 141551
• PubChem SID: 24892119; 162040037; 24851765; 24851757
• PubChem CID: 7366

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5183022
• LogD (pH = 7.4): 3.5183022
• Log P: 3.5183022
• Molar Refractivity: 44.7239 cm^3
• Polarizability: 17.700905 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -58 °C(lit.); -58°C; -58°C
• Boiling Point: 168-169°C; 169 °C(lit.); 169°C
• Flash Point: 34 °C; 34°C; 34°C(93°F); 93.2 °F
• Auto Ignition Point: 842 °F
• Density: 0.867; 0.867 g/mL at 25 °C(lit.); 0.870 g/ml
• Refractive Index: 1.4920; n20/D 1.492(lit.); n20/D 1.493
• Vapor Pressure: 4.79 mmHg ( 37.7 °C)
• Vapor Density: 3.16 (169 °C, vs air)

Safety Information

• Storage Warning: Irritant/Flammable
• RTECS: CY9120000
• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi)
• UN Number: 2709; UN2709
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20-36/37/38; 10-36-51/53
• Safety Statements: 26-36/37; 26-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319; H226-H332-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2709 3/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: C6H5C(CH3)3

DETAILS

MP Biomedicals - 05211667

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B90602

Packaging
1 L in glass bottle
5, 250 mL in glass bottle