12,14-Dichlorodehydroabietic acid
Basic information
- CAS
65281-77-8- Standard SMILES
CC(C)c1c(Cl)cc2c(c1Cl)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C- InChIKey
RKQWIQSTFSBVMQ-CDHQVMDDSA-N- Molecular formula
- C20H26Cl2O2
- Average molar mass
- 369.3 g/mol
- Monoisotopic mass
- 368.1309855
Overview
structure in first source
Names & identifiers
- Preferred name
- 12,14-Dichlorodehydroabietic acid
- IUPAC
- (1R,4aS,10aR)-6,8-dichloro-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
- English name
- 12,14-dichlorodehydroabietic acid
- Molecular formula
- C20H26Cl2O2
- Molecular weight
- 369.33
Names & synonyms
12,14-DICHLORODEHYDROABIETIC ACID65281-77-8DTXSID9085881512,14-dichlorodehydro-abietic acidRefChem:78103DTXCID40809559(1R,4aS,10aR)-6,8-dichloro-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid[1R-(1alpha,4abeta,10aalpha)]-6,8-dichloro-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-Phenanthrenecarboxylic acid; (1R,4aS,10aR)-6,8-Dichloro-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acidDichloroabietic acid12,14-Dichloroabieta-8,11,13-trien-18-oic acidC20H26Cl2O2CHEMBL514946
Show more names
DichlorodehydroabieticAbietic Acid Impurity 1812,14-Dichlorodehydroabietic Acid (>90%)12,14-Dichloroabieta-8(14),9(11),12-triene-18-oic acid(1R)-1,4aβ-Dimethyl-6,8-dichloro-7-isopropyl-1,2,3,4,4a,9,10,10aα-octahydrophenanthrene-1α-carboxylic acid
orb1984438SCHEMBL1392338512,14-dichlorodihydroabietic AcidAKOS0407582591-Phenanthrenecarboxylic acid, 6,8-dichloro-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)-DA-59851FD168595HY-133596
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 508
Physicochemical properties
- Melting point
- 222 · 222 - 237°C
- Boiling point
- 469.6 · 469.6±45.0 °C(Predicted)
- Density
- 1.2 · 1.200±0.06 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, Inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 4.6 · 4.60±0.40(Predicted)
- form
- Solid
- color
- White to Off-White
- EPA Substance Registry System
- 12 · 12,14-Dichlorodehydroabietic acid (65281-77-8)
Chemistry & industry
Applications
Uses12,14-Dichlorodehydroabietic acid is a GABAA receptor inhibitor found in resin acids. It has been used as a flocculation agent of in analytical pre-concentration steps. It is also a known chloro-organic pollutant found in paper mills wastewater.
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