Basic information
- Standard SMILES
Oc1ccc(F)cc1- InChIKey
RHMPLDJJXGPMEX-UHFFFAOYSA-N- Molecular formula
- C6H5FO
- Average molar mass
- 112.1 g/mol
- Monoisotopic mass
- 112.032443
Overview
4-fluorophenol is a fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine. It is a fluorophenol and a member of monofluorobenzenes.
Names & identifiers
- Preferred name
- 4-Fluorophenol
- IUPAC
- 4-fluorophenol
- English name
- 4-Fluorophenol
- Molecular formula
- C6H5FO
- Molecular weight
- 112.1
Names & synonyms
4-FLUOROPHENOL371-41-5p-FluorophenolPhenol, 4-fluoro-Phenol, p-fluoro-K6DT6TR5E5NSC-10295DTXSID0052047CHEBI:42533RefChem:99038DTXCID5030614206-736-0
Show more names
FluorophenolFPO4-F-PhOHp-Fluorohenol4-Fluorphenolp-FluorphenolP-flrorophenol4-fluoro-pheno
MFCD000023164-Fluoro-phenolPARA-FLUOROPHENOLFPNCCRIS 665EINECS 206-736-0NSC 10295BRN 1362752
Database identifiers
- CAS
371-41-5- PubChem CID
- 9732
- DTXSID
DTXSID0052047- ChEMBL
CHEMBL56226- ChEBI
CHEBI:42533- UNII
- K6DT6TR5E5
- EC Number
- 206-736-0
- Nikkaji
- J34.560A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 66.9
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phenols
PFASPFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.71
Vapor Pressure1.19 [mmHg]
Physical DescriptionWhite crystalline solid with an odor like phenol; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 43 · 43-46 °C (lit.)
- Boiling point
- 185 °C · 185 °C (lit.)
- Density
- 1.22 · 1.22
- Flash point
- 155 °F · 155 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 80 g/l · 80g/l
- form
- Crystalline Solid
- pka
- 9.89 · 9.89(at 25℃)
- color
- Yellow-beige to pink
- PH
- 5.4 · 5.4 (H2O, 20℃)(saturated aqueous solution)
- Water Solubility
- 50 g/L · 50 g/L
- BRN
- 1362752 · 1362752
- Henry's Law Constant
- 1.4 · 1.4×101 mol/(m3Pa) at 25℃, Abraham et al. (1994)
- Stability
- Stable. Flammable. Incompatible with strong oxidizing agents.
- InChI
- 1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H
- InChIKey
- RHMPLDJJXGPMEX-UHFFFAOYSA-N
- SMILES
- Oc1ccc(F)cc1
- Dissociation constant
- 0 at · 0 at 27℃
- CAS DataBase Reference
- 371 · 371-41-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 DT6TR5E5 · K6DT6TR5E5
- NIST Chemistry Reference
- 4 · Phenol, 4-fluoro-(371-41-5)
- EPA Substance Registry System
- 4 · Phenol, 4-fluoro- (371-41-5)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,C,T,F+
- Risk Statements
- 20 · 20/21/22-36/37/38-52/53
- Safety Statements
- 26 · 26-37/39-61-36
- RIDADR
- 2928 · UN 2928 6.1/PG 2
- WGK Germany
- 1 · 1
- RTECS
- 4550000 · SL4550000
- F
- 10 · 10-23
- Hazard Note
- Corrosive/Harmful
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29081000 · 29081000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (98.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 112 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Phenol, 4-fluoro-
Status: Active Update: 23-09-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/12102
4-Fluorophenol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 312 mg/kg; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion and skin absorption; [Alfa Aesar MSDS] See Phenol. See p-Iodoophenol.
Hazard Classes and CategoriesAcute Tox. 4 (98.2%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- F
- 10-23
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- SL4550000
- ridadr
- UN 2928 6.1/PG 2
- hs_code
- 29081000
- risk_code
- 20/21/22-36/37/38-52/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,C,T,F+
- hazard_note
- Corrosive/Harmful
- safety_code
- 26-37/39-61-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-Fluorophenol has known human metabolites that include (2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
Uses & manufacturing
General Manufacturing InformationPhenol, 4-fluoro-: ACTIVE
Applications
Uses4-Fluorophenol is a fluorinated phenolic compound with various applications as a starting reagent for synthesizing pharmaceuticals. It is a widely used intermediate in the industrial production of several drugs, including cisapride and Sabeluzole by Janssen, Sorbinil by Pfizer, and Progabide by Synthelabo.
Preparation methods
PreparationAcetyl hypofluorite also will fluoro-demetallate benzene derivatives, for example mercury derivatives of phenol gave 4-fluorophenol.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 4-fluorophenol is a fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine. It is a fluorophenol and a member of monofluorobenzenes. It is used as an intermediate in the production of liquid crystals.
Related reactions
953 records
Linked notes
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