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71412-06-1

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Basic Information
CAS No.: 71412-06-1
Name: Benzoic acid, compound with heptylamine (1:1)
Molecular Structure:
Molecular Structure of 71412-06-1 (Benzoic acid, compound with heptylamine (1:1))
Formula: C14H23NO2
Molecular Weight: 237.3379
Synonyms: heptan-1-aminium benzoate;benzoic acid; heptan-1-amine;
EINECS: 275-413-4
Boiling Point: 378.5 °C at 760 mmHg
Flash Point: 182.7 °C
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Specification

The Benzoic acid, compound with heptylamine (1:1), with the CAS registry number 71412-06-1 and EINECS registry number 275-413-4, has the systematic name of heptan-1-aminium benzoate. And the molecular formula of the chemical is C14H23NO2.

The characteristics of Benzoic acid, compound with heptylamine (1:1) are as followings: (1)ACD/LogP: 4.42; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 67.77 Å2; (7)Flash Point: 182.7 °C; (8)Enthalpy of Vaporization: 66.08 kJ/mol; (9)Boiling Point: 378.5 °C at 760 mmHg; (10)Vapour Pressure: 2.1E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-]C(=O)c1ccccc1.[NH3+]CCCCCCC
(2)InChI: InChI=1/C7H17N.C7H6O2/c1-2-3-4-5-6-7-8;8-7(9)6-4-2-1-3-5-6/h2-8H2,1H3;1-5H,(H,8,9)
(3)InChIKey: LJLPEKMOPLECRH-UHFFFAOYAR