Isoquinoline-5-carbonitrile
Basic information
- CAS
27655-41-0- Standard SMILES
N#Cc1cccc2cnccc12- InChIKey
XVJDHUCBVHTPGE-UHFFFAOYSA-N- Molecular formula
- C10H6N2
- Average molar mass
- 154.17 g/mol
- Monoisotopic mass
- 154.0530982
Names & identifiers
- Preferred name
- Isoquinoline-5-carbonitrile
- IUPAC
- isoquinoline-5-carbonitrile
- English name
- 5-Cyanoisoquinoline
- Molecular formula
- C10H6N2
- Molecular weight
- 154.17
Names & synonyms
Isoquinoline-5-carbonitrile5-IsoquinolinecarbonitrileRefChem:792314691-364-55-Cyanoisoquinoline27655-41-0MFCD03109890BAS 04918776isoquinoline-5-carbon itrileMLS000075726SCHEMBL1202005SCHEMBL1716695
Show more names
5-cyanoisoquinoL5-Isoquinolinecarbonitrile - [C3882]5-CYANOISOQUINOLINE ISO 9001：2015 REACH
CHEMBL1418351DTXSID60332697HMS2349E22SBB087007AKOS000530125AB13764AC-7913CS-W005357
Database identifiers
- CAS
27655-41-0- PubChem CID
- 459770
- DTXSID
DTXSID60332697- ChEMBL
CHEMBL1418351- EC Number
- 691-364-5
- Nikkaji
- J3.676.501A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 36.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Melting point
- 138 · 138-140℃
- Boiling point
- 267.53 °C · 267.53°C (rough estimate)
- Density
- 1.1975 · 1.1975 (rough estimate)
- refractive index
- 1.482 · 1.4820 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.82 · 3.82±0.13(Predicted)
- Appearance
- Off-white to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- HS Code
- 2933499090 · 2933499090
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933499090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
14 records
Compound notes
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