3-[(4-formylphenyl)(methyl)amino]propanenitrile

• ChemBase ID: 107670
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: CN(CCC#N)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)N(CCC#N)C
• InChI: InChI=1S/C11H12N2O/c1-13(8-2-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,8H2,1H3
• InChIKey: DNRTTXXWWAKULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-formylphenyl)(methyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(4-formylphenyl)(methyl)amino]propanenitrile
• Synonyms: 4-[(2-Cyanoethyl)methylamino]benzaldehyde; P-IN-(2-CYANOETHYL)-METHYLAMINO)-BENZALDEHYDE; 4-(N-甲基-N-氰乙基)氨基苯甲醛

Database IDs

• CAS Number: 94-21-3
• EC Number: 202-315-0
• MDL Number: MFCD00021067
• PubChem SID: 24874375; 162093263
• PubChem CID: 66744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.566433
• LogD (pH = 7.4): 1.5667331
• Log P: 1.5667369
• Molar Refractivity: 56.8339 cm^3
• Polarizability: 20.566683 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: HCOC6H4N(CH3)CH2CH2CN

DETAILS

MP Biomedicals - 05204542

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 523860

Packaging
25 g in glass bottle