Basic information
- CAS
699-90-1- Standard SMILES
Cc1c(F)cccc1C(=O)O- InChIKey
XMKZAIHFVHJGPV-UHFFFAOYSA-N- Molecular formula
- C8H7FO2
- Average molar mass
- 154.14 g/mol
- Monoisotopic mass
- 154.04300768
Names & identifiers
- Preferred name
- 3-Fluoro-2-methylbenzoic acid
- IUPAC
- 3-fluoro-2-methylbenzoic acid
- English name
- 3-FLUORO-2-METHYLBENZOIC ACID
- Molecular formula
- C8H7FO2
- Molecular weight
- 154.14
Names & synonyms
3-Fluoro-2-methylbenzoic acid699-90-1DTXSID40289271RefChem:93900DTXCID30240417629-980-3InChI=1/C8H7FO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,113-Fluoro-2-methyl-Benzoic acid2-methyl-3-fluoro benzoic acidMFCD000752466-FluortoluylsaureSCHEMBL504015
Show more names
RARECHEM AL BO 22822-Carboxy-6-fluorotoluene3-Fluoro-2-methylbenzoci acid3-Fluoro-2-methylbenzoic acid 99%2-Carboxy-6-fluorotoluene, 3-Fluoro-o-toluic acid2-Methyl-3-Fluoro Benzoic Acid 3-Fluoro-2-Methyl Benzoic Acid
NSC 60050AKOS005254723EN300-1258993-Fluoro-2-methylbenzoicacid2-methyl-3-fluorobenzoic acidBenzoic acid, 3-fluoro-2-methyl-NSC60050AM20050126
Database identifiers
- CAS
699-90-1- PubChem CID
- 246682
- DTXSID
DTXSID40289271- EC Number
- 629-980-3
- Nikkaji
- J2.777.243I
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
- 158 · 158-160 °C (lit.)
- Boiling point
- 261.2 · 261.2±20.0 °C(Predicted)
- Density
- 1.258 · 1.258±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- crystalline powder
- pka
- 3.61 · 3.61±0.10(Predicted)
- color
- White
- InChI
- InChI=1S/C8H7FO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
- InChIKey
- XMKZAIHFVHJGPV-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(F)=C1C
- CAS DataBase Reference
- 699 · 699-90-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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 7 reports by companies from 4 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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2916399090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Fluoro-2-methylbenzoic acid was used in the GC-MS detection of metabolites from cell cultures containing 6-fluoro-3-methylphenol.
General Description3-Fluoro-2-methylbenzoic acid is an aryl fluorinated building block.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海瀚麟生物科技有限公司183-0212-4410 18302124410 · [email protected]
Related reactions
30 records
Compound notes
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