Benzenepentadecanoicacid, 3,4-dichloro- supplier

Name
15-(3,4-DICHLOROPHENYL)PENTADECANOIC ACID
EINECS
CAS No. 116409-73-5
Density 1.09 g/cm³
Solubility
Melting Point 76-77°C
Formula C₂₁H₃₂Cl₂O₂
Boiling Point 500.3 °C at 760 mmHg
Molecular Weight 387.38
Flash Point 256.4 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms 15-(3,4-Dichlorophenyl)pentadecanoicacid;
PSA 37.30000
LogP 7.69180

Benzenepentadecanoicacid, 3,4-dichloro- Specification

The Benzenepentadecanoicacid, 3,4-dichloro-, with its CAS registry number 116409-73-5, has the systematic name of 15-(3,4-dichlorophenyl)pentadecanoic acid. With the molecular foumula of C₂₁H₃₂Cl₂O₂, its formula weight is 387.38.

The characteristics of Benzenepentadecanoicacid, 3,4-dichloro- are as follows: (1)ACD/LogP: 9.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.28; (4)ACD/LogD (pH 7.4): 6.49; (5)ACD/BCF (pH 5.5): 747559.5; (6)ACD/BCF (pH 7.4): 11992.71; (7)ACD/KOC (pH 5.5): 330865.44; (8)ACD/KOC (pH 7.4): 5307.9; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 107.38 cm³; (15)Molar Volume: 355.3 cm³; (16)Polarizability: 42.57×10^-24cm³; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.09 g/cm³; (19)Flash Point: 256.4 °C; (20)Enthalpy of Vaporization: 80.97 kJ/mol; (21)Boiling Point: 500.3 °C at 760 mmHg; (22)Vapour Pressure: 7.89E-11 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:Clc1ccc(cc1Cl)CCCCCCCCCCCCCCC(=O)O
(2)InChI:InChI=1/C21H32Cl2O2/c22-19-16-15-18(17-20(19)23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(24)25/h15-17H,1-14H2,(H,24,25)
(3)InChIKey:FYSQGGGVGFUGIY-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C21H32Cl2O2/c22-19-16-15-18(17-20(19)23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(24)25/h15-17H,1-14H2,(H,24,25)
(5)Std. InChIKey:FYSQGGGVGFUGIY-UHFFFAOYSA-N

Product Name

15-(3,4-DICHLOROPHENYL)PENTADECANOIC ACID

Benzenepentadecanoicacid, 3,4-dichloro- Specification

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