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| CAS No.: | 34403-48-0 |
|---|---|
| Name: | 4-(Methylaminomethyl)benzonitrile |
| Molecular Structure: | |
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| Formula: | C9H10N2 |
| Molecular Weight: | 146.192 |
| Synonyms: | p-Tolunitrile,a-(methylamino)- (7CI,8CI);4-[(Methylamino)methyl]benzonitrile;N-Methyl-4-cyanobenzylamine;[(4-Cyanophenyl)methyl]-N-methylamine;a-(Methylamino)-p-toluonitrile;AC1Q415D;AKOS000147962;CID10606883;TL80090568; |
| Density: | 1.04 g/cm3 |
| Melting Point: | 108-109 °C |
| Boiling Point: | 257.849 °C at 760 mmHg |
| Flash Point: | 109.744 °C |
| PSA: | 35.82000 |
| LogP: | 1.66858 |
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Specification
The 4-(Methylaminomethyl)benzonitrile with CAS registry number of 34403-48-0 is also known as Benzonitrile, 4-[(methylamino)methyl]-. The systematic name is 4-[(Methylamino)methyl]benzonitrile. It belongs to product categories of Polyamines. In addition, the formula is C9H10N2 and the molecular weight is 146.19.
Physical properties about 4-(Methylaminomethyl)benzonitrile are: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.82Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 44.226 cm3; (15)Molar Volume: 140.534 cm3; (16)Polarizability: 17.533×10-24cm3; (17)Surface Tension: 42.884 dyne/cm; (18)Density: 1.04 g/cm3; (19)Flash Point: 109.744 °C; (20)Enthalpy of Vaporization: 49.542 kJ/mol; (21)Boiling Point: 257.849 °C at 760 mmHg; (22)Vapour Pressure: 0.014 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: N#Cc1ccc(cc1)CNC
2. InChI: InChI=1/C9H10N2/c1-11-7-9-4-2-8(6-10)3-5-9/h2-5,11H,7H2,1H3
3. InChIKey: DWXAJFNXJVIBDP-UHFFFAOYAW
4. Std. InChI: InChI=1S/C9H10N2/c1-11-7-9-4-2-8(6-10)3-5-9/h2-5,11H,7H2,1H3
5. Std. InChIKey: DWXAJFNXJVIBDP-UHFFFAOYSA-N