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71750-39-5

Basic Information
CAS No.: 71750-39-5
Name: 2-PHENYLETHYLAMINE SULFATE
Molecular Structure:
Molecular Structure of 71750-39-5 (2-PHENYLETHYLAMINE SULFATE)
Formula: C8H13NO4S
Molecular Weight: 219.26
Synonyms: 1-Phenyl-2-aminoethane;64-04-0;FEMA No. 3220;beta-Aminoethylbenzene;beta-Phenethylamine;beta-Phenylaethylamin [German];2-Phenylethanamine sulfate;2-Fenylethylamin [Czech];Phenylethylamine;1-Phenyl-2-amino-athan [German];Ethylamine, 2-phenyl-;2-Amino-fenylethan [Czech];
EINECS: 275-970-3
Boiling Point: 196.5 °C at 760 mmHg
Flash Point: 90.6 °C
PSA: 109.00000
LogP: 2.31610
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Specification

The Phenethylamine sulphate, with the CAS registry number 71750-39-5, is also known as beta-Phenethylamine. Its EINECS number is 275-970-3. This chemical's molecular formula is C8H13NO4S and molecular weight is 219.26. What's more, its IUPAC name is 2-phenylethanamine; sulfuric acid. 

Physical properties of Phenethylamine sulphate are: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.62; (4)ACD/LogD (pH 7.4): -0.95; (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): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 3.24 Å2 ; (13)Flash Point: 90.6 °C; (14)Enthalpy of Vaporization: 43.27 kJ/mol; (15)Boiling Point: 196.5 °C at 760 mmHg; (16)Vapour Pressure: 0.398 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CCN.OS(=O)(=O)O
(2)InChI: InChI=1S/C8H11N.H2O4S/c9-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5H,6-7,9H2;(H2,1,2,3,4)
(3)InChIKey: CEGDZSHEIZACBG-UHFFFAOYSA-N