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2131-38-6

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Basic Information
CAS No.: 2131-38-6
Name: 1,3,7-TRIMETHYLNAPHTHALENE
Article Data: 5
Molecular Structure:
Molecular Structure of 2131-38-6 (1,3,7-TRIMETHYLNAPHTHALENE)
Formula: C13H14
Molecular Weight: 170.254
Synonyms: 1,3,7-TRIMETHYLNAPHTHALENE
EINECS: 218-354-1
Density: 0.987 g/cm3
Melting Point: 13°C
Boiling Point: 281.9 °C at 760 mmHg
Flash Point: 124.1 °C
PSA: 0.00000
LogP: 3.76500
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Specification

The Naphthalene,1,3,7-trimethyl- has CAS registry number 2131-38-6. Its EINECS registry number is 218-354-1. This chemical's molecular formula is C13H14 and molecular weight is 170.25. What's more, its IUPAC name is 1,3,7-Trimethylnaphthalene.

Physical properties about the Naphthalene,1,3,7-trimethyl- are: (1)ACD/LogP: 4.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.83; (4)ACD/LogD (pH 7.4): 4.83; (5)ACD/BCF (pH 5.5): 2755.51; (6)ACD/BCF (pH 7.4): 2755.51; (7)ACD/KOC (pH 5.5): 10094.66; (8)ACD/KOC (pH 7.4): 10094.66; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 58.57 cm3; (15)Molar Volume: 172.3 cm3; (16)Surface Tension: 36.6 dyne/cm; (17)Density: 0.987 g/cm3; (18)Flash Point: 124.1 °C; (19)Enthalpy of Vaporization: 49.99 kJ/mol; (20)Boiling Point: 281.9 °C at 760 mmHg; (21)Vapour Pressure: 0.0059 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c12ccc(cc1c(cc(c2)C)C)C
(2) InChI: InChI=1/C13H14/c1-9-4-5-12-7-10(2)6-11(3)13(12)8-9/h4-8H,1-3H3
(3) InChIKey: HXDVFWJRDVUZFT-UHFFFAOYAJ