Basic information
- CAS
455-38-9- Standard SMILES
O=C(O)c1cccc(F)c1- InChIKey
MXNBDFWNYRNIBH-UHFFFAOYSA-N- Molecular formula
- C7H5FO2
- Average molar mass
- 140.11 g/mol
- Monoisotopic mass
- 140.02735762
Overview
3-fluorobenzoic acid is a fluorobenzoic acid that is benzoic acid substituted by a fluoro group at position 3. It is a conjugate acid of a 3-fluorobenzoate.
Names & identifiers
- Preferred name
- 3-Fluorobenzoic Acid
- IUPAC
- 3-fluorobenzoic acid
- English name
- 3-Fluorobenzoic acid
- Molecular formula
- C7H5FO2
- Molecular weight
- 140.11
Names & synonyms
3-FLUOROBENZOIC ACID455-38-9m-Fluorobenzoic acidBenzoic acid, 3-fluoro-Benzoic acid, m-fluoro-meta-Fluorobenzoic acidELG54JFF34NSC-10320DTXSID4060020CHEBI:20021NSC-176125RefChem:93949
Show more names
NSC 176125Between acid3-FluorbenzoesureFluorobenzoic aci3-Fluorobenzoi acid3-fluoro-benzoicaciRARECHEM AL BO 0038
DTXCID9040429207-248-0MFCD00002489m-Fluorobenzoic Acid; NSC 10320; NSC 176125;EINECS 207-248-0NSC 103203-Fluoro-Benzoic AcidUNII-ELG54JFF34
Database identifiers
- CAS
455-38-9- PubChem CID
- 9968
- DTXSID
DTXSID4060020- ChEMBL
CHEMBL302365- ChEBI
CHEBI:20021- UNII
- ELG54JFF34
- EC Number
- 207-248-0
- Nikkaji
- J47.806G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.05
Vapor Pressure0.05 [mmHg]
Physical DescriptionWhite to light yellow powder; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 122 · 122-124 °C (lit.)
- Boiling point
- 226.1 °C · 226.1°C (rough estimate)
- Density
- 1.474 · 1.474
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 1.5 g/l · 1.5g/l
- form
- Powder
- pka
- 3.86 · 3.86(at 25℃)
- color
- White to light yellow
- Water Solubility
- Very soluble in water.
- BRN
- 1906920 · 1906920
- InChI
- InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- MXNBDFWNYRNIBH-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(F)=C1
- CAS DataBase Reference
- 455 · 455-38-9(CAS DataBase Reference)
- FDA UNII
- 54 JFF34 · ELG54JFF34
- NIST Chemistry Reference
- 3 · Benzoic acid, 3-fluoro-(455-38-9)
- EPA Substance Registry System
- 3 · Benzoic acid, 3-fluoro- (455-38-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 37 · 37/38-36/37/38
- Safety Statements
- 22 · 22-28-24/25-37/39-26-36
- WGK Germany
- 1 · 1
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29163900 · 29163900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 38.5% (37 of 96) of reports.
Warning
H315 (61.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 96 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-Fluorobenzoic Acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryAn irritant; [Acros Organics MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (61.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29163900
- risk_code
- 37/38-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-28-24/25-37/39-26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-fluoro-: ACTIVE
Applications
Uses3-Fluorobenzoic Acid (cas# 455-38-9) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 3-fluorobenzoic acid is a fluorobenzoic acid that is benzoic acid substituted by a fluoro group at position 3. It is a conjugate acid of a 3-fluorobenzoate.
Related reactions
137 records
Compound notes
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