Basic information
- CAS
849509-45-1- Standard SMILES
CCCOc1ccc(C(=O)O)cc1Br- InChIKey
HNYCNUXTGAESOF-UHFFFAOYSA-N- Molecular formula
- C10H11BrO3
- Average molar mass
- 259.1 g/mol
- Monoisotopic mass
- 257.98915631
Names & identifiers
- Preferred name
- 3-Bromo-4-propoxybenzoic acid
- IUPAC
- 3-bromo-4-propoxybenzoic acid
- English name
- 3-BROMO-4-PROPOXYBENZOIC ACID
- Molecular formula
- C10H11BrO3
- Molecular weight
- 259.1
Names & synonyms
3-bromo-4-propoxybenzoic acid849509-45-13-Bromo-4-propoxybenzoicacid3-bromo-4-propoxy-benzoic acidAN-329/43341801SCHEMBL177193DTXSID20429219HNYCNUXTGAESOF-UHFFFAOYSA-NMFCD07185160SBB067760STL062097AKOS000319443
Show more names
Benzoic acid, 3-bromo-4-propoxy-
BS-42594DB-076178CS-0319354ST45047365
Database identifiers
- CAS
849509-45-1- PubChem CID
- 8707153
- DTXSID
DTXSID20429219
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 196
Physicochemical properties
- Boiling point
- 349.2 · 349.2±27.0 °C(Predicted)
- Density
- 1.479 · 1.479±0.06 g/cm3(Predicted)
- pka
- 4.09 · 4.09±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 data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers4 total
台州南峰药物研究所[email protected] 18616377689 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
4 records
Compound notes
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