Basic information
- CAS
32996-27-3- Standard SMILES
Cc1cc2c(cc1[N+](=O)[O-])OCO2- InChIKey
HSJXVJRZFPZLSP-UHFFFAOYSA-N- Molecular formula
- C8H7NO4
- Average molar mass
- 181.15 g/mol
- Monoisotopic mass
- 181.0375077
Names & identifiers
- Preferred name
- 5-Methyl-6-nitro-1,3-benzodioxole
- IUPAC
- 5-methyl-6-nitro-1,3-benzodioxole
- English name
- 5-Methyl-6-nitrobenzo[d][1,3]dioxole
- Molecular formula
- C8H7NO4
- Molecular weight
- 181.15
Names & synonyms
32996-27-35-methyl-6-nitro-1,3-benzodioxoleDTXSID00404160RefChem:304221DTXCID703550145-Methyl-6-nitrobenzo[d][1,3]dioxoleMFCD002291141,3-Benzodioxole, 5-methyl-6-nitro-SCHEMBL1028694CHEMBL16719422-nitro-4,5-methylenedioxytoluene5-methyl-6-nitro-1,3-dioxaindane
Show more names
2-nitro-4, 5-methylenedioxytoluene5-methyl-6-nitro-2H-1,3-benzodioxoleSCHEMBL123842orb3022538SCHEMBL9471765SCHEMBL9471773TPL0534ALBB-024070
Database identifiers
- CAS
32996-27-3- PubChem CID
- 4550461
- DTXSID
DTXSID00404160- ChEMBL
CHEMBL1671942
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 64.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 102 · 102-104 °C
- Boiling point
- 289.8 · 289.8±39.0 °C(Predicted)
- Density
- 1.407 · 1.407±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Appearance
- Light yellow to yellow Solid
- HS Code
- 2932990090 · 2932990090
Safety & regulation
Safety data
- hs_code
- 2932990090
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers16 total
南京修合医药科技有限公司19848384152 · [email protected]
Aladdin Scientific[email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
上海珂华生物科技有限公司021-60455363 18019463053 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
江西弗莱医药科技有限公司15870833005 · [email protected]
箴德化工科技（上海）有限公司15601952568 · [email protected]
嘉兴市浙嘉生物科技有限公司0573-85609002 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
上海兹浩医药科技有限公司021-13482410-12 13482410112 · [email protected]
上海腾骞生物科技有限公司021-50895067 18616507272;13681616114;15020344067 · [email protected]
Related reactions
8 records
Compound notes
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