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111714-47-7

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Basic Information
CAS No.: 111714-47-7
Name: Benzoic acid, 3-acetyl-4-amino-, methyl ester (9CI)
Article Data: 7
Molecular Structure:
Molecular Structure of 111714-47-7 (Benzoic acid, 3-acetyl-4-amino-, methyl ester (9CI))
Formula: C10H11NO3
Molecular Weight: 193.202
Synonyms: 3-Acetyl-4-aminobenzoicacid methyl ester;Methyl 3-acetyl-4-aminobenzoate;Benzoic acid, 3-acetyl-4-amino-, methyl ester (9CI);
Density: 1.199 g/cm3
Boiling Point: 372.304 °C at 760 mmHg
Flash Point: 201.631 °C
PSA: 69.39000
LogP: 1.83920
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Specification

The Benzoic acid,3-acetyl-4-amino-, methyl ester, with the CAS registry number 111714-47-7, is also known as 3-Acetyl-4-aminobenzoicacid methyl ester. It belongs to the product categories of Aminoacid; Aromatic. This chemical's molecular formula is C10H11NO3 and molecular weight is 193.199. What's more, its IUPAC name is methyl 3-acetyl-4-aminobenzoate. 

Physical properties of Benzoic acid,3-acetyl-4-amino-, methyl ester are: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/BCF (pH 5.5): 21; (5)ACD/KOC (pH 5.5): 311; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 69.39 Å2; (10)Index of Refraction: 1.562; (11)Molar Refractivity: 52.29 cm3; (12)Molar Volume: 161.137 cm3; (13)Surface Tension: 47.55 dyne/cm; (14)Density: 1.199 g/cm3; (15)Flash Point: 201.631 °C; (16)Enthalpy of Vaporization: 61.943 kJ/mol; (17)Boiling Point: 372.304 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: N[C@@H]1CCOC1
(2)InChI: InChI=1S/C4H9NO/c5-4-1-2-6-3-4/h4H,1-3,5H2/t4-/m1/s1
(3)InChIKey: MIPHRQMEIYLZFZ-SCSAIBSYSA-N