Chrysophanic acid-9-anthrone
Basic information
- CAS
491-58-7- Standard SMILES
Cc1cc(O)c2c(c1)Cc1cccc(O)c1C2=O- InChIKey
ZZBWSNKBZKPGAK-UHFFFAOYSA-N- Molecular formula
- C15H12O3
- Average molar mass
- 240.25 g/mol
- Monoisotopic mass
- 240.07864424
Overview
Chrysophanol-9-anthrone is a member of anthracenes. It is functionally related to an anthralin.
Names & identifiers
- Preferred name
- Chrysophanic acid-9-anthrone
- IUPAC
- 1,8-dihydroxy-3-methyl-10H-anthracen-9-one
- English name
- CHRYSAROBIN CRUDE FROM GOA POWDER
- Molecular formula
- C15H12O3
- Molecular weight
- 240.25
Names & synonyms
Chrysophanic acid 9-anthrone491-58-7Chrysophanic acid-9-anthroneDTXSID20197683RefChem:918585DTXCID80120174Chrysophanol-9-anthroneChrysophanol anthroneChrysothrone1,8-Dihydroxy-3-methylanthracen-9(10H)-oneChrysophanolanthrone1,8-dihydroxy-3-methylanthrone
Show more names
Ai3-16523Pure substancechrysarobin, crude, from Goa
1,8-dihydroxy-3-methyl-10H-anthracen-9-oneCHEMBL122196Chrysarobin (pure substance)CCRIS 644UNII-6307EF51M1ChrysophanolanthronEINECS 207-740-5Anthrone, 1,8-dihydroxy-3-methyl-
Database identifiers
- CAS
491-58-7- PubChem CID
- 68111
- DTXSID
DTXSID20197683- ChEMBL
CHEMBL122196- ChEBI
CHEBI:3686- UNII
- 6307EF51M1
- EC Number
- 207-740-5
- Nikkaji
- J61.258H
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 341
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Aromatic polyketides [PK13] -> Anthracenes and phenanthrenes [PK1304]
LogP4.8
Physicochemical properties
- Melting point
- 203.4 · 203.4-204°
- FDA UNII
- 6307 EF51M1 · 6307EF51M1
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37-41-43
- Safety Statements
- 26 · 26-36
- RIDADR
- 2811 · UN 2811 6.1/PG 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 20/21/22-36/37-41-43
- hazard_code
- Xn
- safety_code
- 26-36
Chemistry & industry
Additional notes
DefinitionChEBI: Chrysophanol-9-anthrone is a member of anthracenes. It is functionally related to an anthralin.
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