5-Methoxy-2-nitrophenol

HCID 219635CAS 704-14-3

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc([N+](=O)[O-])c(O)c1
InChIKey: NRTULWPODYLFOJ-UHFFFAOYSA-N
Molecular formula: C7H7NO4
Average molar mass: 169.13 g/mol
Monoisotopic mass: 169.0375077

Names & identifiers

Preferred name: 5-Methoxy-2-nitrophenol
IUPAC: 5-methoxy-2-nitrophenol
English name: 5-Methoxy-2-nitrophenol
Molecular formula: C7H7NO4
Molecular weight: 169.13

Names & synonyms

5-Methoxy-2-nitrophenol704-14-3DTXSID20277212RefChem:103032DTXCID70228370621-062-0InChI=1/C7H7NO4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1HPhenol, 5-methoxy-2-nitro-2-Hydroxy-4-methoxynitrobenzene2-Nitro-5-methoxyphenolMFCD001009325-methoxy-2-nitro-phenol

Show more names

FR-2322NSC 1167TIMTEC-BB SBB0086095-METHOZY-2-NITROPHENOL5-methoxy-2-nitrophenolate

3-Methoxy-6-nitrophenolNSC-11673-Hydroxy-4-nitroanisoleNSC11672-Hydroxy-4-methoxynitrobenzene; 2-Nitro-5-methoxyphenol; 3-Methoxy-6-nitrophenol; NSC 1167TQ53BN6LHX2-hydroxy4-methoxynitrobenzeneSCHEMBL1852678

Database identifiers

CAS: 704-14-3
PubChem CID: 219635
DTXSID: DTXSID20277212
UNII: TQ53BN6LHX
EC Number: 621-062-0
Nikkaji: J246.510H

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 75.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 92 · 92-94 °C(lit.)
Boiling point: 298.4 °C · 298.4°C (rough estimate)
Density: 1.367 · 1.367
refractive index: 1.583 · 1.5830 (rough estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 6.95 · 6.95±0.13(Predicted)
form: Powder or Crystals
color: Yellow
CAS DataBase Reference: 704 · 704-14-3(CAS DataBase Reference)
FDA UNII: 53 BN6LHX · TQ53BN6LHX
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 37 · 37/38-41-36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29095000 · 29095000

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29095000
risk_code: 37/38-41-36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard statements: H315-H318-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses5-Methoxy-2-nitrophenol is a reagent in the synthesis of conformationally constrained spirocycles, which are used as CCR1 antagonists. 5-Methoxy-2-nitrophenol is also used in the preparation of phenylsulfonyl aminophenoxybenzoates which can serve as EP1 receptor antagonists.