Basic information
- CAS
39186-58-8- Standard SMILES
N#CC(CCBr)(c1ccccc1)c1ccccc1- InChIKey
IGYSFJHVFHNOEI-UHFFFAOYSA-N- Molecular formula
- C16H14BrN
- Average molar mass
- 300.19 g/mol
- Monoisotopic mass
- 299.03096155
Names & identifiers
- Preferred name
- 4-Bromo-2,2-diphenylbutyronitrile
- IUPAC
- 4-bromo-2,2-diphenylbutanenitrile
- English name
- 4-BROMO-2,2-DIPHENYLBUTYRONITRILE
- Molecular formula
- C16H14BrN
- Molecular weight
- 300.2
Names & synonyms
4-Bromo-2,2-diphenylbutyronitrile39186-58-84-Bromo-2,2-diphenylbutanenitrileF9GC5AHQ68EINECS 254-337-5Butyronitrile, 4-bromo-2,2-diphenyl-DTXSID10192425Benzeneacetonitrile, .alpha.-(2-bromoethyl)-.alpha.-phenyl-NSC-80688AI3-28719Benzeneacetonitrile, 4-bromo-2,2-diphenyl-NSC 80688
Show more names
4BR22DBLABOTEST-BB LT00159482BromoEthyl AcetonitrileVildagliptin Impurity 91Diphenoxylate EP impurity CBROMOETHYL DIPHENYL ACETONITRILE
RefChem:519087DTXCID20114916Benzeneacetonitrile, alpha-(2-bromoethyl)-alpha-phenyl-254-337-5C16H14BrN2,2-Diphenyl-4-bromobutyronitrileMFCD000018453-Cyano-3,3-diphenylpropyl bromide
Database identifiers
- CAS
39186-58-8- PubChem CID
- 96575
- DTXSID
DTXSID10192425- ChEMBL
CHEMBL4446251- UNII
- F9GC5AHQ68
- EC Number
- 254-337-5
- Nikkaji
- J126.362E
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 273
Physicochemical properties
- Melting point
- 67 · 67-69 °C(lit.)
- Boiling point
- 160 · 160-165 °C (0.15002 mmHg)
- Density
- 1.4184 · 1.4184 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 20℃
- refractive index
- 1.526 · 1.5260 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly) Ethyl Acetate (Slightly)
- form
- Solid
- color
- White
- Water Solubility
- 10 μg/L · 10μg/L at 20℃
- BRN
- 1684952 · 1684952
- InChI
- InChI=1S/C16H14BrN/c17-12-11-16(13-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11-12H2
- InChIKey
- IGYSFJHVFHNOEI-UHFFFAOYSA-N
- SMILES
- C(C1C=CC=CC=1)(C1C=CC=CC=1)(C#N)CCBr
- LogP
- 4.2 · 4.2
- CAS DataBase Reference
- 39186 · 39186-58-8(CAS DataBase Reference)
- FDA UNII
- 9 GC5AHQ68 · F9GC5AHQ68
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H302-H312-H331
- Precautionary statements
- 280 h-P304+P340-P311a-P405-P501a-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501 · P280h-P304+P340-P311a-P405-P501a-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 36 · 36-26-24/25
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (96.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 29-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24179
Hazard Classes and CategoriesAcute Tox. 4 (96.1%)
Safety data
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn
- safety_code
- 36-26-24/25
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302+H312+H332-H315-H319-H302-H312-H331
- REACH Registrations
- Active
- Precautionary statements
- P280h-P304+P340-P311a-P405-P501a-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
Chemistry & industry
Applications
Uses4-BROMO-2,2-DIPHENYLBUTYRONITRILE is a reagent used in the prepration of neurological antagonists.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
29 records
Compound notes
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