Basic information
- CAS
350-29-8- Standard SMILES
O=C(O)c1ccc(O)c(F)c1- InChIKey
IUSDEKNMCOUBEE-UHFFFAOYSA-N- Molecular formula
- C7H5FO3
- Average molar mass
- 156.11 g/mol
- Monoisotopic mass
- 156.02227224
Names & identifiers
- Preferred name
- 3-Fluoro-4-hydroxybenzoic acid
- IUPAC
- 3-fluoro-4-hydroxybenzoic acid
- English name
- 3-Fluoro-4-hydroxybenzoic acid
- Molecular formula
- C7H5FO3
- Molecular weight
- 156.11
Names & synonyms
3-FLUORO-4-HYDROXYBENZOIC ACID350-29-83-Fluoro-4-hydroxybenzoateDTXSID60188530RefChem:501757DTXCID20111021609-056-6Benzoic acid, 3-fluoro-4-hydroxy-3pcfMFCD001431613-Fluoro-4-hydroxy-benzoic acid3-fluoro-4-hydroxy benzoic acid
Show more names
RARECHEM AL BO 08693-Fluoro-4-hydroxybe4-Carboxy-2-fluorophenoluoro-4-hydroxybenzoic acid3-FLUORO-4-HYDROXYBENZOIC ACID 98%3-FLUORO-4-HYDROXYBENZOIC ACID HYDRATE3-Fluoro-4-hydroxybenzoicAcidHydrate>
Oprea1_411304SCHEMBL2267204-hydroxy-3-fluorobenzoic acidSTK082814CS-W0089173-Fluoro-4-hydroxybenzoic acid, 95%AB03853AC-3960
Database identifiers
- CAS
350-29-8- PubChem CID
- 160456
- DTXSID
DTXSID60188530- EC Number
- 609-056-6
- Nikkaji
- J732.581I
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
SpringerMaterials Properties19F nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 154 · 154-158 °C (lit.)
- Boiling point
- 311.9 · 311.9±27.0 °C(Predicted)
- Density
- 1.492 · 1.492±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 4.23 · 4.23±0.10(Predicted)
- form
- Powder or Crystalline Powder
- color
- Off-white to brown
- Water Solubility
- Slightly soluble in water.
- BRN
- 2829823 · 2829823
- InChI
- 1S/C7H5FO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
- InChIKey
- IUSDEKNMCOUBEE-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(O)c(F)c1
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (85.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (85.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- N
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,C
- hazard_note
- Corrosive
- safety_code
- 26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Applications
Uses3-Fluoro-4-hydroxybenzoic acid may be used in the preparation of (S)-2-methylbutyl-3-fluoro-4-hydroxy benzoate and 4-n-alkoxy-3-fluorobenzoic acids. It may also be used in the synthesis of bis 3-fluoro-4-hydroxybenzoates, which are potent KCa2/3 pan-inhibitors.
General Description3-Fluoro-4-hydroxybenzoic acid is a halo-substituted 4-hydroxybenzoic acid that can be prepared from 3-fluoro-4-methoxybenzoic acid via demethylation.
Upstream & downstream products
Upstream raw materials
Related reactions
56 records
Compound notes
Loading…