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2876-71-3

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Basic Information
CAS No.: 2876-71-3
Name: Beta-Naphthylacetic acid,methyl ester
Article Data: 2
Molecular Structure:
Molecular Structure of 2876-71-3 (Beta-Naphthylacetic acid,methyl ester)
Formula: C13H12O2
Molecular Weight: 200.237
Synonyms: Methyl 2-naphthylacetate;
Density: 1.135 g/cm3
Melting Point: 51-53 °C
Boiling Point: 317.8 °C at 760 mmHg
Flash Point: 145.5 °C
PSA: 26.30000
LogP: 2.55530
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Specification

The 2-Naphthaleneaceticacid, methyl ester, with the CAS registry number of 2876-71-3, is also known as Methyl 2-naphthylacetate. Its molecular formula is C13H12O2 and molecular weight is 200.2332. What's more, its systematic name is Methyl naphthalen-2-ylacetate.

Physical properties about the 2-Naphthaleneaceticacid, methyl ester are: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.2; (4)ACD/LogD (pH 7.4): 3.2; (5)ACD/BCF (pH 5.5): 158.29; (6)ACD/BCF (pH 7.4): 158.29; (7)ACD/KOC (pH 5.5): 1306.11; (8)ACD/KOC (pH 7.4): 1306.11; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 60.05 cm3; (15)Molar Volume: 176.3 cm3; (16)Surface Tension: 43.2 dyne/cm; (17)Density: 1.135 g/cm3; (18)Flash Point: 145.5 °C; (19)Enthalpy of Vaporization: 55.92 kJ/mol; (20)Boiling Point: 317.8 °C at 760 mmHg; (21)Vapour Pressure: 0.000377 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)Cc2ccc1c(cccc1)c2
(2) InChI: InChI=1/C13H12O2/c1-15-13(14)9-10-6-7-11-4-2-3-5-12(11)8-10/h2-8H,9H2,1H3
(3) InChIKey: BGYOCQOJCMPTCY-UHFFFAOYAR