3-(4-Nitrophenoxy)propionic acid

HCID 351535

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Basic information

CAS: 10572-16-4
Standard SMILES: O=C(O)CCOc1ccc([N+](=O)[O-])cc1
InChIKey: RRQDYEMTBDVXQY-UHFFFAOYSA-N
Molecular formula: C9H9NO5
Average molar mass: 211.17 g/mol
Monoisotopic mass: 211.04807239

Names & identifiers

Preferred name: 3-(4-Nitrophenoxy)propionic acid
IUPAC: 3-(4-nitrophenoxy)propanoic acid
English name: 3-(4-Nitrophenyl)propanoic acid
Molecular formula: C9H9NO5
Molecular weight: 211.17

Names & synonyms

3-(4-Nitrophenoxy)propionic acidRefChem:493362831-987-310572-16-43-(4-Nitrophenoxy)propanoic acidMFCD000437483-[p-Nitrophenoxy]propionic acid3-(p-nitrophenoxy)propionic acid3-(4-Nitrophenoxy)-propanoic acidSCHEMBL3032142CHEMBL45406963-(4-Nitrophenoxy)propanoicacid

Show more names

3-(4-nitrophenoxy)propanoate3-(4-NITROPHENYL)PROPIONIC ACIDPropanoic acid, 3-(4-nitrophenoxy)-3-(4-NITROPHENOXY)PROPIONIC ACID ---POWDER PURE---3-(4-NITROPHENOXY)PROPIONIC ACID ---POWDER, 98% PURE---

TIMTEC-BB SBB007969DTXSID709096923-[p-nitrophenoxy] propionic acid3-(4-Nitrophenyloxy)propionic acid3-(P-NITROPHENOXY)PROPIONICKAA572163-(4-nitro-phenoxy)-propionic acid3-(4-Nitrophenoxy)propanoic acid #

Database identifiers

CAS: 10572-16-4
PubChem CID: 351535
DTXSID: DTXSID70909692
ChEMBL: CHEMBL4540696
EC Number: 831-987-3

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 92.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 118 · 118-119 °C
Boiling point: 383.6 · 383.6±17.0 °C(Predicted)
Density: 1.38 · 1.380±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4 · 4.00±0.10(Predicted)
Appearance: Light brown to brown Solid
CAS DataBase Reference: 10572 · 10572-16-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2918999090 · 2918999090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.