(cyclopenta-2,4-dien-1-ylidenemethyl)dimethylamine

• ChemBase ID: 81820
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: N(/C=C\1/C=CC=C1)(C)C
• Canonical SMILES: CN(/C=C/1\C=CC=C1)C
• InChI: InChI=1S/C8H11N/c1-9(2)7-8-5-3-4-6-8/h3-7H,1-2H3
• InChIKey: UJXXVGXQTXQALL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclopenta-2,4-dien-1-ylidenemethyl)dimethylamine; {[(1E)-cyclopenta-2,4-dien-1-ylidene]methyl}dimethylamine
• IUPAC Traditional name: (cyclopenta-2,4-dien-1-ylidenemethyl)dimethylamine; [(1E)-cyclopenta-2,4-dien-1-ylidenemethyl]dimethylamine
• Synonyms: N-cyclopenta-2,4-dienylidenmethyl-N,N-dimethylamine; 5-(Dimethylaminomethylene)-1,3-cyclopentadiene; 6-(Dimethylamino)fulvene; 1-(Cyclopenta-2,4-dien-1-ylidene)-N,N-diMethylMethanaMine; 5-(二甲氨基亚甲基)-1,3-环戊二烯; 6-(二甲氨基)富烯

Database IDs

• CAS Number: 696-68-4
• MDL Number: MFCD00013275
• PubChem SID: 24856459; 162068939
• PubChem CID: 136523

CALCULATED PROPERTIES

• Log P: 1.0264082
• Molar Refractivity: 43.2688 cm^3
• Polarizability: 15.187206 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.935741
• LogD (pH = 7.4): -0.20712619

PROPERTIES

Physical Property

• Melting Point: 64-66 °C(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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H11N

DETAILS

Sigma Aldrich - 272205

Packaging
5 g in glass bottle