Methyl 2-amino-4,5-difluorobenzoate
Basic information
- CAS
207346-42-7- Standard SMILES
COC(=O)c1cc(F)c(F)cc1N- InChIKey
VIAQNTRKUPBQKR-UHFFFAOYSA-N- Molecular formula
- C8H7F2NO2
- Average molar mass
- 187.14 g/mol
- Monoisotopic mass
- 187.04448479
Names & identifiers
- Preferred name
- Methyl 2-amino-4,5-difluorobenzoate
- IUPAC
- methyl 2-amino-4,5-difluorobenzoate
- English name
- Methyl 2-amino-4,5-difluorobenzoate
- Molecular formula
- C8H7F2NO2
- Molecular weight
- 187.14
Names & synonyms
Methyl 2-amino-4,5-difluorobenzoate207346-42-7DTXSID10594187RefChem:354024DTXCID60544950821-495-7Benzoic acid, 2-amino-4,5-difluoro-, methyl esterMFCD092645112-AMINO-4,5-DIFLUOROBENZOIC ACID METHYL ESTERMethyl2-Amino-4,5-difluorobenzoatemethyl 2-amino-4,5-difluoro-benzoateSCHEMBL195591
Show more names
Methyl 2-amino-4,5-dMethyl 2-amino-4,5-difluoETHYL2-AMINO-4,5-DIFLUOROBENZOATEMethyl2-amino-4,5-difluorobenzoate,98%Methyl 2-amino-4,5-difluorobenzoate USP/EP/BPBenzoic acid, 2-amino-4,5-difluoro-, methyl ester (9CI)2-aMino-4,5-difluoro-benzoic acid,Methyl ester, Methyl 4,5-difluoroanthranilate, 2-aMino-4,5-difluoro-benzoic acid, Methyl ester, Methyl 2-aMino-4,5-difluorobenzoate
Methyl 4,5-difluoroanthranilateVIAQNTRKUPBQKR-UHFFFAOYSA-NSBB053777TD1173AKOS005063666AC-3876CS-W003614SY014552
Database identifiers
- CAS
207346-42-7- PubChem CID
- 18472001
- DTXSID
DTXSID10594187- EC Number
- 821-495-7
- Nikkaji
- J2.838.487D
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 201
Physicochemical properties
- Boiling point
- 274.1 · 274.1±40.0 °C(Predicted)
- Density
- 1.355 · 1.355±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- pka
- 1.33 · 1.33±0.10(Predicted)
- form
- Solid
- color
- White
- InChI
- InChI=1S/C8H7F2NO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,11H2,1H3
- InChIKey
- VIAQNTRKUPBQKR-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC(F)=C(F)C=C1N
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- HS Code
- 2916399090 · 2916399090
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
3 records
Compound notes
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