3-Nitrobenzohydrazide

HCID 3291498CAS 618-94-0

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Basic information

Standard SMILES: NNC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: NQEWXLVDAVTOHM-UHFFFAOYSA-N
Molecular formula: C7H7N3O3
Average molar mass: 181.15 g/mol
Monoisotopic mass: 181.04874108

Names & identifiers

Preferred name: 3-Nitrobenzohydrazide
IUPAC: 3-nitrobenzohydrazide
English name: 3-Nitrobenzhydrazide
Molecular formula: C7H7N3O3
Molecular weight: 181.15

Names & synonyms

3-Nitrobenzhydrazide3-Nitrobenzohydrazide618-94-0m-NitrobenzhydrazideBenzoic acid, 3-nitro-, hydrazidemeta-nitrobenzhydrazideDTXSID0060690RefChem:95022DTXCID4043141210-572-53-Nitrobenzoylhydrazinem-Nitrobenzoylhydrazine

Show more names

INHd 20NSC 123864AKOS B0303473-NITROBENZHYDRAZID

3-Nitrobenzoic acid hydrazidem-Nitrobenzoylhydrazidem-Nitrobenzoic hydrazideMFCD00017059m-Nitrobenzoic acid hydrazideBenzoic acid, m-nitro-, hydrazideNSC 35583-nitrobenzenecarbohydrazide

Database identifiers

CAS: 618-94-0
PubChem CID: 3291498
DTXSID: DTXSID0060690
ChEMBL: CHEMBL124596
EC Number: 210-572-5
Nikkaji: J96.220A

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 101 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 214

Experimental & physicochemical properties

LogP0.23

Physicochemical properties

Melting point: 153 · 153-154°C
Density: 1.406 · 1.406
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to crystal
pka: 11.45 · 11.45±0.10(Predicted)
color: White to Light yellow
BRN: 645512 · 645512
InChI: InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)
InChIKey: NQEWXLVDAVTOHM-UHFFFAOYSA-N
SMILES: C(NN)(=O)C1=CC=CC([N+]([O-])=O)=C1
CAS DataBase Reference: 618 · 618-94-0(CAS DataBase Reference)
EPA Substance Registry System: 3 · Benzoic acid, 3-nitro-, hydrazide (618-94-0)
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
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-37
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29280000 · 29280000

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 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.