Basic information
- CAS
4101-32-0- Standard SMILES
COc1cc(C(C)=O)c([N+](=O)[O-])cc1OC- InChIKey
ZVLFGESHYMKNQP-UHFFFAOYSA-N- Molecular formula
- C10H11NO5
- Average molar mass
- 225.2 g/mol
- Monoisotopic mass
- 225.06372245
Names & identifiers
- Preferred name
- Ethanone, 1-(4,5-dimethoxy-2-nitrophenyl)-
- IUPAC
- 1-(4,5-dimethoxy-2-nitrophenyl)ethanone
- English name
- 1-(4,5-Dimethoxy-2-nitro-phenyl)-ethanone
- Molecular formula
- C10H11NO5
- Molecular weight
- 225.2
Names & synonyms
4101-32-01-(4,5-Dimethoxy-2-nitrophenyl)ethanoneEthanone, 1-(4,5-dimethoxy-2-nitrophenyl)-DTXSID4073336RefChem:592479DTXCID1039844878-572-34',5'-dimethoxy-2'-nitroacetophenone1-(4,5-Dimethoxy-2-nitro-phenyl)-ethanone1-(4,5-dimethoxy-2-nitrophenyl)ethan-1-one2'-Nitro-4',5'-dimethoxyacetophenone3',4'-dimethoxy-6'-nitroacetophenone
Show more names
3,4-Dimethoxy-2-nitroacetophenone1-(4,5-Dimethoxy-2-nitrophenyL4',5'-Dimethoxy-2'-nitroacetophenone4101-32-0
MFCD001300484 inverted exclamation mark ,5 inverted exclamation mark -Dimethoxy-2 inverted exclamation mark -nitroacetophenone4,5-DIMETHOXY-2-NITROACETOPHENONE6TM86H66NFSCHEMBL4108486SCHEMBL307165071-(4,5-dimethoxy-2-nitrophenZVLFGESHYMKNQP-UHFFFAOYSA-N
Database identifiers
- CAS
4101-32-0- PubChem CID
- 77737
- DTXSID
DTXSID4073336- UNII
- 6TM86H66NF
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Melting point
- 133.5 · 133.5-135 °C
- Boiling point
- 389.2 · 389.2±37.0 °C(Predicted)
- Density
- 1.245 · 1.245±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- Light orange to Yellow to Green
- InChI
- InChI=1S/C10H11NO5/c1-6(12)7-4-9(15-2)10(16-3)5-8(7)11(13)14/h4-5H,1-3H3
- InChIKey
- ZVLFGESHYMKNQP-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC(OC)=C(OC)C=C1[N+]([O-])=O)C
- EPA Substance Registry System
- 1 · Ethanone, 1-(4,5-dimethoxy-2-nitrophenyl)- (4101-32-0)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (66.7%)
Safety data
- hs_code
- 2913.00.4000
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers94 total
上海康恩博医药科技有限公司17510465506 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Nanjing Fred Technology Co., Ltd+86-25-84696168 +86-15380713688 · [email protected]
郑州鸿晟医药科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…