Benzoic acid, 3-amino-5-nitro-, ethyl ester

HCID 826201
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Basic information

CAS
10394-67-9
Standard SMILES
CCOC(=O)c1cc(N)cc([N+](=O)[O-])c1
InChIKey
DJOFAKOEQNUEAK-UHFFFAOYSA-N
Molecular formula
C9H10N2O4
Average molar mass
210.19 g/mol
Monoisotopic mass
210.0640568

Names & identifiers

Preferred name
Benzoic acid, 3-amino-5-nitro-, ethyl ester
IUPAC
ethyl 3-amino-5-nitrobenzoate
English name
ethyl 3-amino-5-nitrobenzoate
Molecular formula
C9H10N2O4
Molecular weight
210.19

Names & synonyms

10394-67-9Benzoic acid, 3-amino-5-nitro-, ethyl esterRefChem:1079073ethyl 3-amino-5-nitrobenzoate3-Amino-5-nitro-benzoic acid ethyl ester5-Ethoxycarbonyl-3-nitroanilineMFCD01463980SCHEMBL91308ethyl3-amino-5-nitrobenzoateMLS000756277CHEMBL338407ethyl 3-amino-5-nitro-benzoate
Show more names
DTXSID60356555DJOFAKOEQNUEAK-UHFFFAOYSA-NHMS2522I13aniline, 3-ethoxycarbonyl-5-nitro-AKOS005259539SB303283-Amino-5-nitrobenzoic Acid Ethyl EsterSMR000224813

Database identifiers

CAS
10394-67-9
PubChem CID
826201
DTXSID
DTXSID60356555
ChEMBL
CHEMBL338407
Nikkaji
J81.502K

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
98.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
3
Heavy atoms
15

Physicochemical properties

Melting point
155 · 155-156 °C
Boiling point
398.8 · 398.8±22.0 °C(Predicted)
Density
1.33 · 1.330±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C(protect from light)
pka
1.4 · 1.40±0.10(Predicted)
Symbol(GHS)
7 · GHS07

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Suppliers3 total

常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海智乾生物科技有限公司[email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]

Related reactions

4 records
New reaction record

Compound notes

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