CAS No.877-95-2,N-ACETYL-2-PHENYLETHYLAMINE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	877-95-2
Name:	N-ACETYL-2-PHENYLETHYLAMINE
Article Data:	157

Formula:	C₁₀H₁₃NO
Molecular Weight:	163.219
Synonyms:	Acetamide,N-phenethyl- (6CI,7CI,8CI);N-(2-Phenylethyl)acetamide;N-(b-Phenylethyl)acetamide;N-2-Phenethylacetamide;N-Acetyl-2-phenylethylamine;N-Acetylphenethylamine;N-Phenethylacetamide;NSC 7177;
EINECS:	212-897-8
Density:	1.012 g/cm³
Melting Point:	48-52 °C
Boiling Point:	346.6 °C at 760 mmHg
Flash Point:	204 °C
Appearance:	white to off-white low melting mass
Safety:	24/25
PSA:	29.10000
LogP:	1.75610

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Specification

The Acetamide,N-(2-phenylethyl)-, with CAS registry number 877-95-2, has the systematic name of N-(2-phenylethyl)acetamide. Besides this, it is also called N-Acetyl-2-phenylethylamine. This chemical is a kind of white to off-white low melting mass. When use this chemical, avoid contact with skin and eyes. What's more, its classification code is Drug / Therapeutic Agent.

Physical properties of Acetamide,N-(2-phenylethyl)-: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.12; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 4.2; (6)ACD/BCF (pH 7.4): 4.2; (7)ACD/KOC (pH 5.5): 97.24; (8)ACD/KOC (pH 7.4): 97.24; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.31 Å²; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 48.69 cm³; (15)Molar Volume: 161.2 cm³; (16)Polarizability: 19.3×10^-24cm³; (17)Surface Tension: 36.5 dyne/cm; (18)Density: 1.012 g/cm³; (19)Flash Point: 204 °C; (20)Enthalpy of Vaporization: 59.08 kJ/mol; (21)Boiling Point: 346.6 °C at 760 mmHg; (22)Vapour Pressure: 5.69E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCCc1ccccc1)C
(2)InChI: InChI=1/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
(3)InChIKey: MODKMHXGCGKTLE-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
(5)Std. InChIKey: MODKMHXGCGKTLE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	326mg/kg (326mg/kg)		Yakugaku Zasshi. Journal of Pharmacy. Vol. 97, Pg. 1117, 1977.