2,3,3-trimethyl-3H-indole

• ChemBase ID: 69978
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: N1=C(C(c2ccccc12)(C)C)C
• Canonical SMILES: CC1=Nc2c(C1(C)C)cccc2
• InChI: InChI=1S/C11H13N/c1-8-11(2,3)9-6-4-5-7-10(9)12-8/h4-7H,1-3H3
• InChIKey: FLHJIAFUWHPJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trimethyl-3H-indole
• IUPAC Traditional name: 2,3,3-trimethylindole
• Synonyms: 2,3,3-Trimethyl-3H-indole; 2,3,3-Trimethyl Indolenine; 2,3,3-Trimethylindolenine; 2,3,3-trimethyl-3H-indole; 2,3,3-Trimethylindolenine; 2,3,3-三甲基-3H-吲哚; 2,3,3-三甲基假吲哚; 2,3,3-三甲基吲哚

Database IDs

• CAS Number: 1640-39-7
• EC Number: 216-685-6
• MDL Number: MFCD00005724
• Beilstein Number: 119740
• PubChem SID: 24900469; 162035703
• PubChem CID: 15427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0929217
• LogD (pH = 7.4): 3.226131
• Log P: 3.228133
• Molar Refractivity: 52.6798 cm^3
• Polarizability: 19.54943 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 6-8°C
• Boiling Point: 228-229 °C/744 mmHg(lit.); 228-229°C
• Flash Point: 199.4 °F; 93 °C; 93°C(199°F)
• Density: 0.992; 0.992 g/mL at 25 °C(lit.)
• Refractive Index: 1.5500; n20/D 1.549(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-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

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C11H13N

DETAILS

MP Biomedicals - 05208633

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T76805

Packaging
25 g in glass bottle