[3-(aminomethyl)phenyl]methanamine; prop-2-enenitrile

• ChemBase ID: 148480
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: C=CC#N.c1cc(cc(c1)CN)CN
• Canonical SMILES: NCc1cccc(c1)CN.C=CC#N
• InChI: InChI=1S/C8H12N2.C3H3N/c9-5-7-2-1-3-8(4-7)6-10;1-2-3-4/h1-4H,5-6,9-10H2;2H,1H2
• InChIKey: XMEXUJUMKRUUNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(aminomethyl)phenyl]methanamine; prop-2-enenitrile
• IUPAC Traditional name: 1,3-benzenedimethanamine; acrylonitrile
• Synonyms: m-Xylylenediamine/acrylonitrile adduct; 间苯二甲胺/丙烯腈加成物

Database IDs

• CAS Number: 73050-11-0
• MDL Number: MFCD00274318
• PubChem SID: 162242655; 24869264
• PubChem CID: 71311341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.738461
• LogD (pH = 7.4): -3.7976959
• Log P: 0.22478269
• Molar Refractivity: 43.0048 cm^3
• Polarizability: 17.10464 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: water, ethanol, chloroform and benzene.: soluble
• Boiling Point: 281 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.952 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.542(lit.)
• Viscosity: 120 cP(25 °C)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-43
• Safety Statements: 26-27-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H332-H334
• GHS Precautionary statements: P261-P280-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Compostion: dicyanoethyl adduct, 65 wt. %; monocyanoethyl adduct, 25 wt. %
• Linear Formula: C6H4(CH2NR2)2, R = H or CH2CH2CN

DETAILS

Sigma Aldrich - 456950

Antigen Background
Precursor for polyurethanes. Improves chemical resistance and reduces free amines in Mannich-type hardeners for epoxides.
Packaging
100, 500 mL in glass bottle