3-(Nitromethyl)-2-benzofuran-1(3H)-one
Basic information
- CAS
3598-68-3- Standard SMILES
O=C1OC(C[N+](=O)[O-])c2ccccc21- InChIKey
UMCCJTPPLWDHLK-UHFFFAOYSA-N- Molecular formula
- C9H7NO4
- Average molar mass
- 193.16 g/mol
- Monoisotopic mass
- 193.0375077
Names & identifiers
- Preferred name
- 3-(Nitromethyl)-2-benzofuran-1(3H)-one
- IUPAC
- 3-(nitromethyl)-3H-2-benzofuran-1-one
- English name
- 3-(NITROMETHYL)-2-BENZOFURAN-1(3H)-ONE
- Molecular formula
- C9H7NO4
- Molecular weight
- 193.16
Names & synonyms
3598-68-33-(Nitromethyl)-2-benzofuran-1(3H)-one3-NITROMETHYLPHTHALIDE3-(nitromethyl)isobenzofuran-1(3H)-one3-(nitromethyl)-3H-2-benzofuran-1-one1076198-67-8Lig4-4CHEMBL6165289MFCD001404963-(Nitromethyl)phthalide3-(nitromethyl)-1,3-dihydro-2-benzofuran-1-oneNSC71937
Show more names
(3R)-3-(nitromethyl)-3H-isobenzofuran-1-one3-(Nitromethyl)-2-benzofuran-1(3H)-one ,95%
1(3H)-Isobenzofuranone, 3-(nitromethyl)-A823078Oprea1_087162orb1737642SCHEMBL10923390DTXSID40290943UMCCJTPPLWDHLK-UHFFFAOYSA-NGLXC-26540
Database identifiers
- CAS
3598-68-3- PubChem CID
- 251502
- DTXSID
DTXSID40290943- ChEMBL
CHEMBL6165289- Nikkaji
- J1.396.115H
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 260
Physicochemical properties
- Melting point
- 126 · 126-129°C
- Boiling point
- 405.319 · 405.319±38.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.381 · 1.381±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.836 · 6.836±0.20(predicted)
- HazardClass
- IRRITANT
- HS Code
- 29329990 · 29329990
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 29329990
- hazard_class
- IRRITANT
Chemistry & industry
Applications
Uses3-Nitromethylphthalide (cas# 3598-68-3) is a compound useful in organic synthesis.
Upstream & downstream products
Downstream products
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