Basic information
- CAS
33184-16-6- Standard SMILES
Cc1ccc(F)cc1C(=O)O- InChIKey
JVBLXLBINTYFPR-UHFFFAOYSA-N- Molecular formula
- C8H7FO2
- Average molar mass
- 154.14 g/mol
- Monoisotopic mass
- 154.04300768
Names & identifiers
- Preferred name
- 5-Fluoro-2-methylbenzoic acid
- IUPAC
- 5-fluoro-2-methylbenzoic acid
- English name
- 5-Fluoro-2-methylbenzoic acid
- Molecular formula
- C8H7FO2
- Molecular weight
- 154.14
Names & synonyms
5-Fluoro-2-methylbenzoic acidRefChem:535839608-840-533184-16-65-Fluoro-o-toluic acidBenzoic acid, 5-fluoro-2-methyl-3-Fluoro-6-methylbenzoic acid5-Fluoro-2-Methyl-Benzoic AcidMFCD00042294CHEMBL5285114DTXSID109548035-Fluoranyl-2-Methyl-Benzoic Acid
Show more names
5-fluoro-2-metRARECHEM AL BO 04435-Fluoro-2-methylbenzoicJVBLXLBINTYFPR-UHFFFAOYSA-N2-METHYL-5-FLUOROBENZOIC ACID5-Fluoro-2-methylbenzoicacid99%5-Fluoro-2-methylbenzoicAcid>Benzoic acid, 5-fluoro-2-Methyl-
CS-W020687FS-1034EN300-25371AE-562/434506135-Fluoro-2-methylbenzoicacid9TZBenzoicacid, 5-fluoro-2-methyl-BCP15139
Database identifiers
- CAS
33184-16-6- PubChem CID
- 182114
- DTXSID
DTXSID10954803- ChEMBL
CHEMBL5285114- EC Number
- 608-840-5
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 130 · 130-132 °C (lit.)
- Boiling point
- 262.1 · 262.1±20.0 °C(Predicted)
- Density
- 1.258 · 1.258±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- pka
- 3.53 · 3.53±0.25(Predicted)
- form
- Crystalline Powder
- color
- Beige to light gray
- BRN
- 2249813 · 2249813
- InChI
- InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
- InChIKey
- JVBLXLBINTYFPR-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(F)=CC=C1C
- CAS DataBase Reference
- 33184 · 33184-16-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-36
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Fluoro-2-methylbenzoic acid may be used in the preparation of:5-fluoro-3-hydroxy-2-methylbenzoic acid5-fluoro-2-methyl-3-nitrobenzoic acid methyl ester5-fluoro-N,2-dimethylbenzamide
Uses5-Fluoro-2-methylbenzoic acid is used in preparation of novel iminothiazole derivatives as cannabinoid receptor ligands.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
940 records
Compound notes
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