6-Amino-1,3-benzodioxole-5-carbonitrile
Basic information
- CAS
187164-87-0- Standard SMILES
N#Cc1cc2c(cc1N)OCO2- InChIKey
WHSLUSAPNOCFII-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2
- Average molar mass
- 162.15 g/mol
- Monoisotopic mass
- 162.04292744
Names & identifiers
- Preferred name
- 6-Amino-1,3-benzodioxole-5-carbonitrile
- IUPAC
- 6-amino-1,3-benzodioxole-5-carbonitrile
- English name
- 1,3-Benzodioxole-5-carbonitrile, 6-amino-
- Molecular formula
- C8H6N2O2
- Molecular weight
- 162.15
Names & synonyms
187164-87-06-amino-1,3-benzodioxole-5-carbonitrileDTXSID00350774RefChem:307033DTXCID403018416-Aminobenzo[d][1,3]dioxole-5-carbonitrile6-amino-2H-1,3-benzodioxole-5-carbonitrile1,3-Benzodioxole-5-carbonitrile, 6-amino-MFCD037681866-amino-2H-benzo[d]1,3-dioxolane-5-carbonitrile1,3-Benzodioxole-5-carbonitrile, 6-amino-SCHEMBL1622661
Show more names
HMS1630C05SBB002455STK772152AKOS0056176856-Amino-1,3-benzodioxol-5-yl cyanide2-amino-4,5-methylenedioxy-benzonitrile6-Aminobenzo[1,3]dioxole-5-carbonitrile6-Amino-benzo[1,3]dioxole-5-carbonitrile
Database identifiers
- CAS
187164-87-0- PubChem CID
- 687979
- DTXSID
DTXSID00350774
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 68.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 142 °C · 142 °C
- Boiling point
- 351.3 · 351.3±42.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- 1.99 · 1.99±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 280 · P280
- HS Code
- 2932990090 · 2932990090
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
- 2932990090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P280
Related reactions
7 records
Compound notes
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