Alvatic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
54723-08-9- Standard SMILES
N#CN=[N+]([O-])c1ccc(C(=O)O)cc1- InChIKey
LDRFVNKBORCKQS-UHFFFAOYSA-N- Molecular formula
- C8H5N3O3
- Average molar mass
- 191.14 g/mol
- Monoisotopic mass
- 191.03309103
Overview
Calvatic acid is a member of benzoic acids.
Names & identifiers
- Preferred name
- Alvatic acid
- IUPAC
- (4-carboxyphenyl)-cyanoimino-oxidoazanium
- English name
- calvatic acid
- Molecular formula
- C8H5N3O3
- Molecular weight
- 191.14
Names & synonyms
Alvatic acidRefChem:1076621Calvatic acid54723-08-94-carboxy-N-(cyanoimino)benzen-1-imine oxideBenzoic acid, 4-(cyano-NNO-azoxy)-(4-carboxyphenyl)-cyanoimino-oxidoazaniump-CarboxyphenylazoxycyanideCHEMBL131824orb1991987SCHEMBL28678019CHEBI:220412
Show more names
Calvatinic acid4-(Cyano-NNO-azoxy)benzoic acidBenzoic acid, 4-(2-cyano-1-oxidodiazenyl)-
LDRFVNKBORCKQS-UHFFFAOYSA-NECA72308NSC264713AKOS006276191AKOS040734763NSC-264713NCI60_0021214-carboxy-N-(cyanoimino)benzen-1-imineoxide
Database identifiers
- CAS
54723-08-9- PubChem CID
- 99679
- DTXSID
DTXSID301317655- ChEMBL
CHEMBL131824- ChEBI
CHEBI:220412- Nikkaji
- J11.937G
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Boiling point
- 399.1 · 399.1±44.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- form
- solid
- InChI
- 1S/C8H5N3O3/c9-5-10-11(14)7-3-1-6(2-4-7)8(12)13/h1-4H,(H,12,13)
- InChIKey
- LDRFVNKBORCKQS-UHFFFAOYSA-N
- SMILES
- [N+](=NC#N)([O-])c1ccc(cc1)C(=O)O
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
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
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Related reactions
2 records
Compound notes
Loading…