3-Amino-5-nitrobenzoic acid

HCID 239342CAS 618-84-8

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIKey: ZNVHAQRPXAQKRU-UHFFFAOYSA-N
Molecular formula: C7H6N2O4
Average molar mass: 182.13 g/mol
Monoisotopic mass: 182.03275667

Names & identifiers

Preferred name: 3-Amino-5-nitrobenzoic acid
IUPAC: 3-amino-5-nitrobenzoic acid
English name: 3-Amino-5-nitrobenzoic acid
Molecular formula: C7H6N2O4
Molecular weight: 182.13

Names & synonyms

3-Amino-5-nitrobenzoic acidBenzoic acid, 3-amino-5-nitro-DTXSID90286230RefChem:92929DTXCID10237380629-986-6ZNVHAQRPXAQKRU-UHFFFAOYSA-N618-84-83-Amino-5-nitro-benzoic acidMFCD000170253-amino-5-nitrobenzoicacid5-amino-3-nitrobenzoic acid

Show more names

3-amino-5-nitro-3-amino-5-nitrobenzoate3-NITRO-5-AMINOBENZOIC ACID5-NITRO-3-AMINOBENZOIC ACID3-Amino-5-nitrobenzoicacid98%3-Amino-5-nitrobenzoic acid 98%3-amino-5-nitro-benzoic acid - [A87099]

NSC44297SCHEMBL91307SCHEMBL18983905ALBB-016132NSC-44297SBB001740STK366075AKOS000113523

Database identifiers

CAS: 618-84-8
PubChem CID: 239342
DTXSID: DTXSID90286230
EC Number: 629-986-6
Nikkaji: J79.748K

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 109 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 225

Physicochemical properties

Melting point: 210 · 210-212°C
Boiling point: 315.51 °C · 315.51°C (rough estimate)
Density: 1.5181 · 1.5181 (rough estimate)
refractive index: 1.588 · 1.5880 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 3 · 3+-.0.10(Predicted)
BRN: 1457935 · 1457935
CAS DataBase Reference: 618 · 618-84-8(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-Amino-5-nitrobenzoic acid(618-84-8)
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
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36/37/39-36
HazardClass: IRRITANT
HS Code: 29224999 · 29224999

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 7 reports by companies from 4 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

hs_code: 29224999
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses3-Amino-5-nitrobenzoic Acid was used as a reagent in the synthesis of 2-anilino-7H-pyrrolopyrimidines which may act as PDK1 inhibitors. Also used in the preparation of 3,5-bis substituted anilinopyrimidines which are inhibitors of tyrosine kinase EpHB4.