Basic information
- CAS
15446-08-9- Standard SMILES
OCCCCSc1ccc(Cl)cc1- InChIKey
QCOAGIKQNXMJSJ-UHFFFAOYSA-N- Molecular formula
- C10H13ClOS
- Average molar mass
- 216.73 g/mol
- Monoisotopic mass
- 216.0375639
Overview
non-antihistaminic drug for immediate hypersensitivity allergies
Names & identifiers
- Preferred name
- 4-(p-Chlorophenylthio)butanol
- IUPAC
- 4-(4-chlorophenyl)sulfanylbutan-1-ol
- English name
- 4-(p-chlorophenylthio)butanol
- Molecular formula
- C10H13ClOS
- Molecular weight
- 216.73
Names & synonyms
4-(p-Chlorophenylthio)butanol15446-08-9W-27194-((4-Chlorophenyl)thio)-1-butanol4-(P-Chlorophenylthio)-1-butanol7OH15UM89F1-Butanol, 4-((4-chlorophenyl)thio)-DTXSID30165636RefChem:97550DTXCID00881274-(4-chlorophenyl)sulfanylbutan-1-ol4-(p-Chlorophenyl)thio-1-butanol
Show more names
1-Butanol, 4-[(4-chlorophenyl)thio]-
4-((4-chlorophenyl)thio)butan-1-olBRN 2256437UNII-7OH15UM89F4-(p-Chlorphenylthio)-butanol [German]4-(p-Chlorphenylthio)-butanol1-BUTANOL, 4-(p-CHLOROPHENYL)THIO-4-[(4-CHLOROPHENYL)SULFANYL]BUTAN-1-OLSCHEMBL10916274
Database identifiers
- CAS
15446-08-9- PubChem CID
- 27288
- DTXSID
DTXSID30165636- UNII
- 7OH15UM89F
- Nikkaji
- J70.063K
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 45.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 124
Physicochemical properties
- Density
- 1.1376 · 1.1376 (estimate)
- FDA UNII
- 7 OH15UM89F · 7OH15UM89F
- Toxicity
- 50 oral · LD50 oral in rat: > 1400mg/kg
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
- Toxicity
- LD50 oral in rat: > 1400mg/kg
Related reactions
2 records
Compound notes
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