2-Amino-4,5-difluorobenzoic acid

HCID 735965CAS 83506-93-8
Substructure searchFind similar structures

Basic information

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 properties

XLogP
1.5
Topological polar surface area
63.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
12

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

Safety & regulation

GHS classification

GHS Classification · 4 items

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

Chemistry & industry

Applications · 1 item

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

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [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]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

Related reactions

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Linked notes

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