Basic information
- CAS
110301-23-0- Standard SMILES
N#Cc1cc(F)c(N)c(F)c1- InChIKey
KVHGANXAAWNSFM-UHFFFAOYSA-N- Molecular formula
- C7H4F2N2
- Average molar mass
- 154.12 g/mol
- Monoisotopic mass
- 154.03425457
Names & identifiers
- Preferred name
- 4-Amino-3,5-difluorobenzonitrile
- IUPAC
- 4-amino-3,5-difluorobenzonitrile
- English name
- 4-Amino-3,5-difluorobenzonitrile
- Molecular formula
- C7H4F2N2
- Molecular weight
- 154.12
Names & synonyms
4-amino-3,5-difluorobenzonitrile110301-23-0DTXSID20299691RefChem:289878DTXCID00250826689-996-1MFCD034074674-Cyano-2,6-difluoroaniline4-Amino-3,5-difluoro-benzonitrileSCHEMBL2540657AKOS005256061CS-W018653
Show more names
GS-4063SB76039SY027848Z1198161819Benzonitrile, 4-amino-3,5-difluoro-NSC132110MFCD003407467FT-0701814
Database identifiers
- CAS
110301-23-0- PubChem CID
- 280467
- DTXSID
DTXSID20299691- EC Number
- 689-996-1
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Melting point
- 110 · 110-111℃
- Boiling point
- 235.5 · 235.5±40.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- solid
- pka
- -1.07 · -1.07±0.10(Predicted)
- color
- Grey to purple
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 260 · P260-P301+P312-P280
- HS Code
- 2926907090 · 2926907090
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
Danger
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
Safety data
- hs_code
- 2926907090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P260-P301+P312-P280
Chemistry & industry
Applications
Uses4-Amino-3,5-difluorobenzonitrile can be used to prepare tricyclic AKR1C3 dependent KARS inhibitors to treat diseases and disorders mediated by an AKR1C3 dependent KARS inhibitor.
Upstream & downstream products
Upstream raw materials
Suppliers95 total
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Nanjing Fred Technology Co., Ltd+86-25-84696168 +86-15380713688 · [email protected]
Related reactions
17 records
Compound notes
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