methyl(3-phenylprop-2-yn-1-yl)amine

• ChemBase ID: 141046
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: CNCC#Cc1ccccc1
• Canonical SMILES: CNCC#Cc1ccccc1
• InChI: InChI=1S/C10H11N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,9H2,1H3
• InChIKey: HXHNCCXRHHKYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(3-phenylprop-2-yn-1-yl)amine
• IUPAC Traditional name: methyl(3-phenylprop-2-yn-1-yl)amine
• Synonyms: N-Methyl-3-phenyl-2-propyn-1-amine; 1-(Methylamino)-3-phenyl-2-propyne; N-甲基-3-苯基-2-丙炔-1-胺; 1-(甲基氨基)-3-苯基-2-丙炔

Database IDs

• CAS Number: 34706-60-0
• MDL Number: MFCD07405829
• PubChem SID: 162235282
• PubChem CID: 4717479

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.88463795
• LogD (pH = 7.4): 0.7407809
• Log P: 2.0054386
• Molar Refractivity: 44.9379 cm^3
• Polarizability: 18.172508 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 °C; 219.2 °F
• Density: 0.991 g/mL at 25 °C
• Refractive Index: n20/D 1.578

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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

• Grade: technical grade
• Empirical Formula (Hill Notation): C10H11N

DETAILS

Sigma Aldrich - 701351

Packaging
250 mg in glass bottle