3-Iodo-4-propylbenzoic acid
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Basic information
- CAS
1131588-03-8- Standard SMILES
CCCc1ccc(C(=O)O)cc1I- InChIKey
WFRTYBSOECZTOG-UHFFFAOYSA-N- Molecular formula
- C10H11IO2
- Average molar mass
- 290.1 g/mol
- Monoisotopic mass
- 289.98037759
Names & identifiers
- Preferred name
- 3-Iodo-4-propylbenzoic acid
- IUPAC
- 3-iodo-4-propylbenzoic acid
- English name
- 3-Iodo-4-propylbenzoic acid
- Molecular formula
- C10H11IO2
- Molecular weight
- 290.1
Names & synonyms
3-iodo-4-propylbenzoic acid1131588-03-83-iodo-4-propylbenzoicacidSCHEMBL566208DTXSID70660918WFRTYBSOECZTOG-UHFFFAOYSA-NGVB58803AKOS015843311DB-060332EN300-8167153Benzoic acid, 3-iodo-4-propyl-
Database identifiers
- CAS
1131588-03-8- PubChem CID
- 44828829
- DTXSID
DTXSID70660918
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- Boiling point
- 361.6 · 361.6±35.0 °C(Predicted)
- Density
- 1.673 · 1.673±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.02 · 4.02±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
3 records
Compound notes
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