Basic information
- CAS
1297537-37-1- Standard SMILES
N#Cc1ccc(-c2ccn[nH]2)cc1Cl- InChIKey
BCINLNFBTLIGBU-UHFFFAOYSA-N- Molecular formula
- C10H6ClN3
- Average molar mass
- 203.63 g/mol
- Monoisotopic mass
- 203.02502487
Names & identifiers
- Preferred name
- 2-chloro-4-(1H-pyrazol-3-yl)benzonitrile
- IUPAC
- 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile
- English name
- 2-Chloro-4-(1H-Pyrazol-5-Yl)Benzonitrile
- Molecular formula
- C10H6ClN3
- Molecular weight
- 203.63
Names & synonyms
1297537-37-12-Chloro-4-(1H-pyrazol-3-yl)benzonitrileEC 941-761-7RefChem:86220941-761-72-chloro-4-(1H-pyrazol-5-yl)benzonitrileMFCD28365702SCHEMBL1810795DTXSID201275822AKOS037645898AS-647112-chloro-4-(1h-pyrazol-3-yl)-benzonitrile
Show more names
Darolutamide Impurity 1ODM-201 int2ODM-201 intermediate2Dantrolene Impurity 92-Chloro-4-(1H-pyazol-3-yl)benzonitrile2-Chloro-4-(1H-pyrzaol-3yl)benzonitrileBenzonitrile, 2-chloro-4-(1H-pyrazol-3-yl)-
CS-0035705W150332-Chloro-4-(3-pyrazolyl)benzonitrile2-Chloro-4-(3-pyrazolyl)SCHEMBL1816188MFCD308025843896742GVESB18313
Database identifiers
- CAS
1297537-37-1- PubChem CID
- 67170102
- DTXSID
DTXSID201275822- UNII
- 3896742GVE
- EC Number
- 938-592-6、941-761-7
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 52.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Boiling point
- 459 · 459.0±35.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 12.06 · 12.06±0.10(Predicted)
- InChI
- InChI=1S/C10H6ClN3/c11-9-5-7(1-2-8(9)6-12)10-3-4-13-14-10/h1-5H,(H,13,14)
- InChIKey
- BCINLNFBTLIGBU-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(C2C=CNN=2)C=C1Cl
- LogP
- 2.4 · 2.4
- FDA UNII
- 3896742 GVE · 3896742GVE
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- HS Code
- 2933199090 · 2933199090
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.
Warning
H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Hazard information
Regulatory InformationStatus: Active Update: 18-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18905
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (80%)
Safety data
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Chloro-4-(1H-Pyrazol-5-Yl)Benzonitrile is a valuable intermediate that could be used to synthesize ODM-20.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
Related reactions
3 records
Compound notes
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