Benzyl 3-amino-2,6-difluorobenzoate

HCID 53396458
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Basic information

CAS
918523-44-1
Standard SMILES
Nc1ccc(F)c(C(=O)OCc2ccccc2)c1F
InChIKey
DGBMWLIYOSBXKT-UHFFFAOYSA-N
Molecular formula
C14H11F2NO2
Average molar mass
263.24 g/mol
Monoisotopic mass
263.07578503

Names & identifiers

Preferred name
Benzyl 3-amino-2,6-difluorobenzoate
IUPAC
benzyl 3-amino-2,6-difluorobenzoate
English name
{3-[(Benzyloxy)carbonyl]-2,4-difluorophenyl}amine
Molecular formula
C14H11F2NO2
Molecular weight
263.24

Names & synonyms

918523-44-1benzyl 3-amino-2,6-difluorobenzoateDTXSID00694266RefChem:328456DTXCID40645015{3-[(benzyloxy)carbonyl]-2,4-difluorophenyl}amine3-amino-2,6-difluoro-benzoic acid benzyl esterMFCD181576543196AFSCHEMBL411135DGBMWLIYOSBXKT-UHFFFAOYSA-NAKOS015839315
Show more names
3-Amino-2,6-difluorobenzoic acid benzyl esterBenzoic acid, 3-amino-2,6-difluoro-, phenylmethyl ester
benzyl 3-amino-2,6-difluoro-benzoateKE-0045DB-3659363-amino-2, 6-difluoro-benzoic acid benzyl ester

Database identifiers

CAS
918523-44-1
PubChem CID
53396458
DTXSID
DTXSID00694266

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
52.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
19

Physicochemical properties

Boiling point
414 · 414.0±45.0 °C(Predicted)
Density
1.324 · 1.324±0.06 g/cm3(Predicted)
pka
2.07 · 2.07±0.10(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302-H315-H319-H335

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
hazard_class
IRRITANT
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Suppliers3 total

ASTATECH[email protected]
SynChem，Inc[email protected]
MATRIX[email protected]

Related reactions

14 records
New reaction record

Compound notes

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