2-Amino-4,5-difluorobenzoic acid
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Basic information
- CAS
83506-93-8- Standard SMILES
Nc1cc(F)c(F)cc1C(=O)O- InChIKey
DGOZIZVTANAGCA-UHFFFAOYSA-N- Molecular formula
- C7H5F2NO2
- Average molar mass
- 173.12 g/mol
- Monoisotopic mass
- 173.02883484
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Amino-4,5-difluorobenzoic acid
- IUPAC
- 2-amino-4,5-difluorobenzoic acid
- English name
- 2-Amino-4,5-difluorobenzoic acid
- Molecular formula
- C7H5F2NO2
- Molecular weight
- 173.12
Names & synonyms
2-Amino-4,5-difluorobenzoic acid83506-93-8DTXSID60352890RefChem:851502A45DFBADTXCID70303954627-164-14,5-Difluoroanthranilic acidMFCD00077509Benzoic acid, 2-amino-4,5-difluoro-SCHEMBL2227334,5-difluoro anthranilic acid
Show more names
BUTTPARK 49\07-412-Amino-4,5-difluoro4,5-DifluoroanthranilicAcid>2-AMINO-4,5-DIFLUOROBENZOIC ACIDBenzoicacid, 2-aMino-4,5-difluoro-2-Amino-4,5-difluorobenzoic acid,4,5-Difluoroanthranilic2-Carboxy-4,5-difluoroaniline, 4,5-Difluoroanthranilic acid2-Amino-4,5-difluorobenzoic acid,4,5-Difluoroanthranilic acid4,5-difluoroanthranilic acid (2-amino-4,5-difluorobenzoic acid)
2-amino-4,5-difluoro benzoic acid4,5-Difluoroanthranilic acid, 97%CX1067AKOS005064043AC-3213BS-3943SY004952D4063
Database identifiers
- CAS
83506-93-8- PubChem CID
- 735965
- DTXSID
DTXSID60352890- EC Number
- 627-164-1
- Nikkaji
- J510.176J
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Melting point
- 181 · 181-185 °C
- Boiling point
- 326.8 · 326.8±42.0 °C(Predicted)
- Density
- 1.536 · 1.536±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 4.54 · 4.54±0.10(Predicted)
- form
- Liquid
- color
- Clear colorless to straw
- BRN
- 2834162 · 2834162
- Major Application
- peptide synthesis
- InChI
- 1S/C7H5F2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)
- InChIKey
- DGOZIZVTANAGCA-UHFFFAOYSA-N
- SMILES
- Nc1cc(F)c(F)cc1C(O)=O
- CAS DataBase Reference
- 83506 · 83506-93-8(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 22 · NA.22
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 47 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29224999
- risk_code
- 36/37/38-36-26
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-36/37/38
- 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
Applications
Uses2-Amino-4,5-difluorobenzoic acid is a benzoic acid derivative used as an intermediate in icotinib. icotinib is an effective and highly selective oral epidermal growth factor receptor tyrosine kinase inhibitor (EGFR-TKI) for the treatment of patients with advanced non-small-cell lung cancer (NSCLC) who have failed prior chemotherapy.
Upstream & downstream products
Upstream raw materials
Related reactions
70 records
Compound notes
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