5-Cyanoisophthalic acid
Basic information
- CAS
23341-13-1- Standard SMILES
N#Cc1cc(C(=O)O)cc(C(=O)O)c1- InChIKey
YKADUTAIRWMMFI-UHFFFAOYSA-N- Molecular formula
- C9H5NO4
- Average molar mass
- 191.14 g/mol
- Monoisotopic mass
- 191.02185764
Names & identifiers
- Preferred name
- 5-Cyanoisophthalic acid
- IUPAC
- 5-cyanobenzene-1,3-dicarboxylic acid
- English name
- 5-cyanoisophthalic acid
- Molecular formula
- C9H5NO4
- Molecular weight
- 191.14
Names & synonyms
5-Cyanoisophthalic acid23341-13-15-Cyano-1,3-benzenedicarboxylic acid1,3-Benzenedicarboxylic acid, 5-cyano-EINECS 245-594-4DTXSID5066879RefChem:535080DTXCID0036847245-594-45-cyanobenzene-1,3-dicarboxylic acidGWF6ER87GXorb3216215
Show more names
H2CyIPT5-Cyano-1,3-benzenedicarboxylic acid >=95%
SCHEMBL25113275-Cyanoisophthalicacid,H2CyIPTYKADUTAIRWMMFI-UHFFFAOYSA-NMFCD16621431AKOS028110932AS-63879DB-413932NS00027403
Database identifiers
- CAS
23341-13-1- PubChem CID
- 90070
- DTXSID
DTXSID5066879- UNII
- GWF6ER87GX
- EC Number
- 245-594-4
- Nikkaji
- J228.934B
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 98.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 281
Physicochemical properties
- Melting point
- 248 · 248-252 °C
- Boiling point
- 454.6 · 454.6±40.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- 2.97 · 2.97±0.10(Predicted)
- form
- solid
- InChI
- 1S/C9H5NO4/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H,(H,11,12)(H,13,14)
- InChIKey
- YKADUTAIRWMMFI-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(cc(c1)C(O)=O)C#N
- EPA Substance Registry System
- 5 · 5-Cyanoisophthalic acid (23341-13-1)
- UNSPSC Code
- 26111700 · 26111700
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 302 · P302+P352-P305+P351+P338
- target organs
- Respiratory system
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-cyano-: INACTIVE
Applications
UsesMetal organic frameworks (MOFs) may be formed by the hydrothermal reaction of 5-Cyano-1,3-benzenedicarboxylic acid ligand with metallic salts of cadmium, zinc and cobalt in the presence of sodium azide.
General DescriptionThis product has been enhanced for energy efficiency.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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