2,4-dimethyl-1H-pyrrole

• ChemBase ID: 92991
• Molecular Formular: C6H9N
• Molecular Mass: 95.14236
• Monoisotopic Mass: 95.07349929
• SMILES: [nH]1c(cc(c1)C)C
• Canonical SMILES: Cc1[nH]cc(c1)C
• InChI: InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3
• InChIKey: MFFMQGGZCLEMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1H-pyrrole, 2,4-dimethyl-
• Synonyms: 2,4-Dimethyl-1H-pyrrole 98%; 2,4-Dimethylpyrrole; 2,4-Dimethyl-1H-pyrrole; 2,4-二甲基吡咯

Database IDs

• CAS Number: 625-82-1
• EC Number: 210-912-2
• MDL Number: MFCD00192088
• PubChem SID: 24864348; 162079689
• PubChem CID: 39539

CALCULATED PROPERTIES

• Acid pKa: 18.127516
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.7661127
• LogD (pH = 7.4): 1.7661127
• Log P: 1.7661127
• Molar Refractivity: 31.0077 cm^3
• Polarizability: 11.5751505 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165-167 °C(lit.); 165-167°C
• Flash Point: >113 °C; >113°C; >235.4 °F
• Density: 0.924; 0.924 g/mL at 25 °C(lit.)
• Refractive Index: 1.496; n20/D 1.496(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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+%; 97%
• Empirical Formula (Hill Notation): C6H9N

DETAILS

Sigma Aldrich - 390836

Packaging
1, 5 g in glass bottle