(4-Nitrophenoxy)acetic acid

HCID 15720

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Basic information

CAS: 1798-11-4
Standard SMILES: O=C(O)COc1ccc([N+](=O)[O-])cc1
InChIKey: AVDLFIONKHGQAP-UHFFFAOYSA-N
Molecular formula: C8H7NO5
Average molar mass: 197.14 g/mol
Monoisotopic mass: 197.03242232

Names & identifiers

Preferred name: (4-Nitrophenoxy)acetic acid
IUPAC: 2-(4-nitrophenoxy)acetic acid
English name: 4-Nitrophenoxyacetic acid
Molecular formula: C8H7NO5
Molecular weight: 197.14

Names & synonyms

1798-11-44-Nitrophenoxyacetic acid(4-Nitrophenoxy)acetic acidAcetic acid, (4-nitrophenoxy)-DTXSID3061978RefChem:69486DTXCID8035710217-283-3p-Nitrophenoxyacetic acidAcetic acid, 2-(4-nitrophenoxy)-(4-Nitro-phenoxy)-acetic acidMFCD00017030

Show more names

2-(4-NITROPHENOXY)ACETIC ACIDba2690AKOS BB/0038AKOS B000976AKOS BBS-00007601RARECHEM AL BO 0661TIMTEC-BB SBB000363ART-CHEM-BB B0009764-Nitrophenoxyessigsurep-nitrophenoxy-aceticaci

Ba 2690ACETIC ACID, p-NITROPHENOXY-EINECS 217-283-3NSC 166278BRN 20519702-(4-Nitrophenoxy)aceticacidAI3-526102-(4-Nitrophenoxy)-acetic acid

Database identifiers

CAS: 1798-11-4
PubChem CID: 15720
DTXSID: DTXSID3061978
ChEMBL: CHEMBL177045
EC Number: 217-283-3
Nikkaji: J54.955J

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 92.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 216

Physicochemical properties

Melting point: 182 · 182-188 °C
Boiling point: 334.23 °C · 334.23°C (rough estimate)
Density: 1.5023 · 1.5023 (rough estimate)
refractive index: 1.57 · 1.5700 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 1 · pK1:2.893 (25°C)
color: Leaflets from MeOH or EtOH
CAS DataBase Reference: 1798 · 1798-11-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
EPA Substance Registry System: Acetic acid, (4-nitrophenoxy)- (1798-11-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xn,Xi
Risk Statements: 44 · 44-36/37/38-22
Safety Statements: 37 · 37/39-26
RTECS: 1100000 · AJ1100000
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29189990 · 29189990
Toxicity: 50 ipr-mus: · LD50 ipr-mus: 936 mg/kg CHTPBA 5,211,70

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)

Safety data

tsca: TSCA listed
rtecs: AJ1100000
hs_code: 29189990
Toxicity: LD50 ipr-mus: 936 mg/kg CHTPBA 5,211,70
risk_code: 44-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313