5-chloro-1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indole

• ChemBase ID: 74533
• Molecular Formular: C12H14ClN
• Molecular Mass: 207.69926
• Monoisotopic Mass: 207.08147713
• SMILES: N1(C(=C)C(c2c1ccc(c2)Cl)(C)C)C
• Canonical SMILES: Clc1ccc2c(c1)C(C)(C)C(=C)N2C
• InChI: InChI=1S/C12H14ClN/c1-8-12(2,3)10-7-9(13)5-6-11(10)14(8)4/h5-7H,1H2,2-4H3
• InChIKey: VDMXGJJMPKAYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-chloro-1,3,3-trimethyl-2-methylideneindole
• Synonyms: 5-Chloro-2-methylene-1,3,3-trimethylindoline; 5-Chloro-2-methylene-1,3,3-trimethylindoline; 5-氯-1,3,3-三甲基-2-亚甲基吲哚啉

Database IDs

• CAS Number: 6872-17-9
• EC Number: 229-972-6
• MDL Number: MFCD00005814
• PubChem SID: 162039452; 24849955
• PubChem CID: 81308

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6883624
• LogD (pH = 7.4): 3.688402
• Log P: 3.6884024
• Molar Refractivity: 62.2334 cm^3
• Polarizability: 23.393288 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.083 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.594(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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%
• Grade: technical grade
• Empirical Formula (Hill Notation): C12H14ClN

DETAILS

Sigma Aldrich - 161810

Packaging
25 g in glass bottle