2-Amino-4-nitrobenzyl alcohol

HCID 54198

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Basic information

CAS: 78468-34-5
Standard SMILES: Nc1cc([N+](=O)[O-])ccc1CO
InChIKey: NFOINKSCQYECSI-UHFFFAOYSA-N
Molecular formula: C7H8N2O3
Average molar mass: 168.15 g/mol
Monoisotopic mass: 168.05349212

Names & identifiers

Preferred name: 2-Amino-4-nitrobenzyl alcohol
IUPAC: (2-amino-4-nitrophenyl)methanol
English name: 2-Amino-4-nitrobenzenemethanol
Molecular formula: C7H8N2O3
Molecular weight: 168.15

Names & synonyms

2-AMINO-4-NITROBENZENEMETHANOL2-Amino-4-nitrobenzyl alcoholRefChem:464355687-957-378468-34-5(2-amino-4-nitrophenyl)methanolMFCD01664410CCRIS 2682(2-Amino-4-nitro-phenyl)methanolBENZYL ALCOHOL, 2-AMINO-4-NITRO-Benzenemethanol, 2-amino-4-nitro-AKOS006346479

Show more names

2-amino-4-nitro-benzylalcoho(2-Amino-4-nitrophenyl)methanol, 2-(Hydroxymethyl)-5-nitroaniline

CS-W019926SY046582EN300-184359BRN 5734422FT-0641679A839429DW49C87EDW49C87EF6

Database identifiers

CAS: 78468-34-5
PubChem CID: 54198
DTXSID: DTXSID20229099
UNII: DW49C87EF6
EC Number: 687-957-3
Nikkaji: J65.960F

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 92.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 178 · 178-180 °C
Boiling point: 424.1 · 424.1±30.0 °C(Predicted)
Density: 1.432 · 1.432±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 13.46 · 13.46±0.10(Predicted)
Appearance: Light yellow to yellow Solid
FDA UNII: 49 C87EF6 · DW49C87EF6
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2906290090 · 2906290090

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.