CAS 1075705-01-9 4-Fluoro-2-methoxy-5-nitroaniline (HCID 57429072)

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Basic information

CAS: 1075705-01-9
Standard SMILES: COc1cc(F)c([N+](=O)[O-])cc1N
InChIKey: FYSIGSQCZXQTIH-UHFFFAOYSA-N
Molecular formula: C7H7FN2O3
Average molar mass: 186.14 g/mol
Monoisotopic mass: 186.0440703

Names & identifiers

Preferred name: 4-Fluoro-2-methoxy-5-nitroaniline
IUPAC: 4-fluoro-2-methoxy-5-nitroaniline
English name: 4-fluoro-2-Methoxy-5-nitroaniline
Molecular formula: C7H7FN2O3
Molecular weight: 186.14

Names & synonyms

4-Fluoro-2-methoxy-5-nitroaniline1075705-01-9DTXSID90726363RefChem:292774DTXCID30677108806-172-04-fluoro-2-methoxy-5-nitro-anilineMFCD230989414-Fluoro-5-nitro-o-anisidineSCHEMBL29242312-Amino-5-fluoro-4-nitroanisoleAKOS017343630

Show more names

4-fluoro-2-methoxyAZD9291 intermediatesuoro-2-methoxy-5-nitroaniL4-Fluoro-2-mehoxy-5-nitroaniline4-fluoro-2-methoxy-5-nitrophenylamine4-Fluoro-2-Methoxy-5-nitrobenzenaMine4-Fluoro-2-methoxy-5-nitroaniline 95+%

DS-7906SB13171AC-30106Benzenamine, 4-fluoro-2-methoxy-5-nitro-EN300-73822674-Fluoro-2-methoxy-5-niWUU5U566KKA856934

Database identifiers

CAS: 1075705-01-9
PubChem CID: 57429072
DTXSID: DTXSID90726363
UNII: WUU5U566KK
EC Number: 806-172-0

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 81.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 197

Physicochemical properties

Melting point: 130 °C · 130 °C
Boiling point: 354.8 · 354.8±37.0 °C(Predicted)
Density: 1.412 · 1.412±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: powder to crystal
pka: 2.31 · 2.31±0.10(Predicted)
color: Light yellow to Brown
InChI: InChI=1S/C7H7FN2O3/c1-13-7-2-4(8)6(10(11)12)3-5(7)9/h2-3H,9H2,1H3
InChIKey: FYSIGSQCZXQTIH-UHFFFAOYSA-N
SMILES: C1(N)=CC([N+]([O-])=O)=C(F)C=C1OC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
HS Code: 2921420090 · 2921420090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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