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67910-98-9

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Basic Information
CAS No.: 67910-98-9
Name: 4-Aminobutyric-2,2-D2 acid
Article Data: 2
Molecular Structure:
Molecular Structure of 67910-98-9 (4-Aminobutyric-2,2-D2 acid)
Formula: C4H7D2NO2
Molecular Weight: 105.13
Synonyms: butanoic-2,2-d2 acid, 4-amino-;
Density: 1.132 g/cm3
Melting Point: 195 °C (dec.)(lit.)
Boiling Point: 247.985 °C at 760 mmHg
Flash Point: 103.778 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26
PSA: 63.32000
LogP: 0.51020
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Specification

The 4-Aminobutyric-2,2-D2 acid with the cas number 67910-98-9 is also called butanoic-2,2-d2 acid, 4-amino-. The systematic name is 4-Amino(2,2-2H2)butanoic acid. Its molecular formula is C4H7D2NO2. The product category is Standards - 13C & 2H for GC-Mass Spectrometry.

The properties of the chemical are: (1)# of Rule of 5 Violations: 0 ; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 63.32Å2; (10)Index of Refraction: 1.465; (11)Molar Refractivity: 25.68 cm3; (12)Molar Volume: 92.866 cm3; (13)Polarizability: 10.18×10-24cm3; (14)Surface Tension: 46.208 dyne/cm; (15)Enthalpy of Vaporization: 53.425 kJ/mol; (16)Vapour Pressure: 0.008 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])(CCN)C(=O)O
(2)InChI: InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/i2D2
(3)InChIKey: BTCSSZJGUNDROE-CBTSVUPCEE