CAS No.39552-81-3,1-(CHLOROMETHYL)-3,5-BIS(METHYLSULFONYL)BENZENE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	39552-81-3
Name:	1-(CHLOROMETHYL)-3,5-BIS(METHYLSULFONYL)BENZENE
Article Data:	26

Formula:	C₉H₁₁NO₂
Molecular Weight:	165.192
Synonyms:	(4-Aminophenyl)aceticacid methyl ester;Methyl 2-(4-aminophenyl)acetate;Methyl4-aminobenzeneacetate;Methyl 4-aminophenylacetate;Methylp-aminobenzeneacetate;Methyl p-aminophenylacetate;p-(Methoxycarbonylmethyl)aniline;
Density:	1.143 g/cm³
Melting Point:	197-200°C
Boiling Point:	277.2 °C at 760 mmHg
Flash Point:	136.9 °C
Hazard Symbols:	Xi
Risk Codes:	43-52
Safety:	36-37
PSA:	52.32000
LogP:	1.56550

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Specification

The Benzeneaceticacid, 4-amino-, methyl ester, with the CAS registry number 39552-81-3, has the systematic name of methyl (4-aminophenyl)acetate. It is a kind of irritant chemical which belongs to the product category of Aromatic Esters. And the molecular formula of this chemical is C₉H₁₁NO₂.

The physical properties of Benzeneaceticacid, 4-amino-, methyl ester are as following: (1)ACD/LogP: 0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): 0.68; (5)ACD/BCF (pH 5.5): 1.82; (6)ACD/BCF (pH 7.4): 1.95; (7)ACD/KOC (pH 5.5): 52.37; (8)ACD/KOC (pH 7.4): 56.06; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 46.44 cm³; (15)Molar Volume: 144.5 cm³; (16)Polarizability: 18.41×10^-24cm³; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.143 g/cm³; (19)Flash Point: 136.9 °C; (20)Enthalpy of Vaporization: 51.57 kJ/mol; (21)Boiling Point: 277.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00459 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)Cc1ccc(N)cc1
(2)InChI: InChI=1/C9H11NO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6,10H2,1H3
(3)InChIKey: TVIVLENJTXGRAM-UHFFFAOYAI