4-Nitrophenyl formate

HCID 74628

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Basic information

CAS: 1865-01-6
Standard SMILES: O=COc1ccc([N+](=O)[O-])cc1
InChIKey: IEXRKQFZXJSHOB-UHFFFAOYSA-N
Molecular formula: C7H5NO4
Average molar mass: 167.12 g/mol
Monoisotopic mass: 167.02185764

Names & identifiers

Preferred name: 4-Nitrophenyl formate
IUPAC: (4-nitrophenyl) formate
English name: 4-Nitrophenyl formate
Molecular formula: C7H5NO4
Molecular weight: 167.12

Names & synonyms

4-Nitrophenyl formateFormic acid, 4-nitrophenyl esterEINECS 217-473-6NSC 154301DTXSID8062026RefChem:100103DTXCID8035893217-473-6IEXRKQFZXJSHOB-UHFFFAOYSA-N1865-01-6p-Nitrophenyl formate(4-nitrophenyl) formate

Show more names

TIMTEC-BB SBB008045(4-nitrophenyl) methanoate4-Nitrophenyl formate >=97.0% (HPLC)

Formic acid 4-nitrophenyl esterFormic acid, p-nitrophenyl esterMFCD000147134-nitrophenylformateSC 154301SCHEMBL8432SCHEMBL8433CHEMBL3272659

Database identifiers

CAS: 1865-01-6
PubChem CID: 74628
DTXSID: DTXSID8062026
ChEMBL: CHEMBL3272659
EC Number: 217-473-6
Nikkaji: J199.677K

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 71 · 71-74 °C
Boiling point: 279 · 279.0±32.0 °C(Predicted)
Density: 1.363 · 1.363±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Crystalline Powder or Crystals
color: White to off-white
Water Solubility: Hydrolyzes in water. Soluble in dichloromethane.
Sensitive: Moisture & Light Sensitive
BRN: 1950897 · 1950897
Major Application: peptide synthesis
InChI: 1S/C7H5NO4/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-5H
InChIKey: IEXRKQFZXJSHOB-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(OC=O)cc1
CAS DataBase Reference: 1865 · 1865-01-6(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-Nitrophenyl formate(1865-01-6)
EPA Substance Registry System: 4 · Formic acid, 4-nitrophenyl ester (1865-01-6)
UNSPSC Code: 12352108 · 12352108
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Risk Statements: 36 · 36/37/38
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
F: 8 · 8-9-21
TSCA: TSCA listed
HS Code: 2915 · 2915 13 00
Storage Class: 13 · 13 - Non Combustible Solids

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 (100%): 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 4 reports by companies from 1 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.