Basic information
- CAS
39533-29-4- Standard SMILES
[C-]#[N+]Cc1ccc2c(c1)OCO2- InChIKey
PBZCAPLYTQDSFB-UHFFFAOYSA-N- Molecular formula
- C9H7NO2
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.04767847
Names & identifiers
- Preferred name
- 1,3-Benzodioxole, 5-(isocyanomethyl)-
- IUPAC
- 5-(isocyanomethyl)-1,3-benzodioxole
- English name
- 1,3-Benzodioxol-5-ylmethyl isocyanide
- Molecular formula
- C9H7NO2
- Molecular weight
- 161.16
Names & synonyms
39533-29-41,3-Benzodioxole, 5-(isocyanomethyl)-DTXSID20332315RefChem:217881DTXCID102834085-(isocyanomethyl)-1,3-benzodioxole5-(isocyanomethyl)-1,3-dioxaindane5-(ISOCYANOMETHYL)-2H-1,3-BENZODIOXOLE5-(isocyanomethyl)benzo[d][1,3]dioxole5-Isocyanomethylbenzo[4,5]-1,3-dioxolaneSCHEMBL6771535AKOS001476732
Show more names
HANSA ISN-0049BIO-FARMA BF0013241,3-Benzodioxol-5-ylmethyl isocyanide
GS-0092EN300-1995956
Database identifiers
- CAS
39533-29-4- PubChem CID
- 449796
- DTXSID
DTXSID20332315
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 22.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 208
Chemistry & industry
Suppliers8 total
Fluorochem Ltd[email protected]
FLRO-SR[email protected]
ACB-BLOCKS[email protected]
BETAPHARMA[email protected]
HANSA[email protected]
TOSLAB-BB—
ZERENEX[email protected]
BIO-FARMA[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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