-
Name
CL-BK
- EINECS
- CAS No. 79356-61-9
- Density 1.419 g/cm3
- Solubility
- Melting Point
- Formula C17H17ClO5
- Boiling Point 537.84 °C at 760 mmHg
- Molecular Weight 336.772
- Flash Point 279.076 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms CL-BK;
- PSA 72.83000
- LogP 2.15660
[3aa,4a(E),5b,6aa]-4-[4-(3-Chlorophenoxy)-3-oxo-1-butenyl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one Specification
The [3aa,4a(E),5b,6aa]-4-[4-(3-Chlorophenoxy)-3-oxo-1-butenyl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one, with the CAS registry number 79356-61-9, has the systematic name of 4-[(E)-4-(3-chlorophenoxy)-3-oxo-but-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one. And the molecular formula of the chemical is C17H17ClO5.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.629; (4)ACD/LogD (pH 7.4): 1.629; (5)ACD/BCF (pH 5.5): 10.196; (6)ACD/BCF (pH 7.4): 10.195; (7)ACD/KOC (pH 5.5): 183.417; (8)ACD/KOC (pH 7.4): 183.417; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 72.83 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 85.213 cm3; (15)Molar Volume: 237.335 cm3; (16)Polarizability: 33.781×10-24cm3; (17)Surface Tension: 63.525 dyne/cm; (18)Density: 1.419 g/cm3; (19)Flash Point: 279.076 °C; (20)Enthalpy of Vaporization: 85.764 kJ/mol; (21)Boiling Point: 537.84 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(cc(c1)Cl)OCC(=O)/C=C/C2C(CC3C2CC(=O)O3)O
(2)InChI: InChI=1/C17H17ClO5/c18-10-2-1-3-12(6-10)22-9-11(19)4-5-13-14-7-17(21)23-16(14)8-15(13)20/h1-6,13-16,20H,7-9H2/b5-4+
(3)InChIKey: XXGFPZBCEVCZAR-SNAWJCMRBA
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