Basic information
- CAS
60736-82-5- Standard SMILES
CC(C)Cc1ccc(COc2ccc(CC(=O)O)cc2Cl)cc1- InChIKey
LNGNTTDTWJWVTL-UHFFFAOYSA-N- Molecular formula
- C19H21ClO3
- Average molar mass
- 332.8 g/mol
Names & identifiers
- Preferred name
- (3-Chloro-4-((4-isobutylbenzyl)oxy)phenyl)acetic acid
- IUPAC
- 2-[3-chloro-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]acetic acid
- English name
- (3-Chloro-4-((4-isobutylbenzyl)oxy)phenyl)acetic acid
- Molecular formula
- C19H21ClO3
- Molecular weight
- 332.82
Names & synonyms
SCHEMBL11473142LNGNTTDTWJWVTL-UHFFFAOYSA-NAKOS0244050783-chloro-4-(4'-isobutylbenzyloxy) phenylacetic acid(3-CHLORO-4-((4-ISOBUTYLBENZYL)OXY)PHENYL)ACETIC ACIDBenzeneacetic acid, 3-chloro-4-[[4-(2-methylpropyl)phenyl]methoxy]-
Database identifiers
- CAS
60736-82-5- PubChem CID
- 3248707
- EC Number
- 121-589-1
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 364
Physicochemical properties
- Melting point
- 93 · 93-95 °C(Solvent: Methanol; Water)
- Boiling point
- 479.717 · 479.717±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.19 · 1.190±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.246 · 4.246±0.10(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
1 records
Compound notes
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