Basic information
- CAS
98556-65-1- Standard SMILES
N#Cc1cc(C(=O)O)cc([N+](=O)[O-])c1- InChIKey
GHUIBKBNBPSUTC-UHFFFAOYSA-N- Molecular formula
- C8H4N2O4
- Average molar mass
- 192.13 g/mol
- Monoisotopic mass
- 192.01710661
Names & identifiers
- Preferred name
- 3-Cyano-5-nitrobenzoic acid
- IUPAC
- 3-cyano-5-nitrobenzoic acid
- English name
- 3-Cyano-5-nitrobenzoic acid
- Molecular formula
- C8H4N2O4
- Molecular weight
- 192.13
Names & synonyms
3-Cyano-5-nitrobenzoic acid98556-65-13-cyano-5-nitro-benzoic acid3-CYANO-5-NITROBENZOICACIDSCHEMBL3228826DTXSID20620507Benzoic acid, 3-cyano-5-nitro-GHUIBKBNBPSUTC-UHFFFAOYSA-NMFCD09263223AKOS006330498AB50170CS-0373290
Show more names
F759861
Database identifiers
- CAS
98556-65-1- PubChem CID
- 21942565
- DTXSID
DTXSID20620507
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 300
Physicochemical properties
- Melting point
- 170 · 170-171 °C(Solv: methanol (67-56-1))
- Boiling point
- 374.2 · 374.2±37.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 2.92 · 2.92±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers10 total
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
常州言己生物科技有限公司0519-83556355 18015005120 · [email protected]
南京凯姆铂医药科技有限公司025-66162170
上海晶石医药科技有限公司021-000000 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
Related reactions
14 records
Compound notes
Loading…