Basic information
- CAS
5332-06-9- Standard SMILES
N#CCCCBr- InChIKey
CQPGDDAKTTWVDD-UHFFFAOYSA-N- Molecular formula
- C4H6BrN
- Average molar mass
- 148 g/mol
- Monoisotopic mass
- 146.96836
Names & identifiers
- Preferred name
- 4-Bromobutyronitrile
- IUPAC
- 4-bromobutanenitrile
- English name
- 4-BROMOBUTYRONITRILE
- Molecular formula
- C4H6BrN
- Molecular weight
- 148
Names & synonyms
4-Bromobutyronitrile4-Bromobutanenitrile5332-06-9Butanenitrile, 4-bromo-ZL4S2TPT2VNSC-3972DTXSID5063786RefChem:98189DTXCID1041398CQPGDDAKTTWVDD-UHFFFAOYSA-NInChI=1/C4H6BrN/c5-3-1-2-4-6/h1-3H3-Cyanopropyl bromide
Show more names
usafdo-64-Brominonitrile4-BROMOBUTYRONITRIL2-BroMobutyronitrile3-bromopropylcyanide3-cyanopropylbromide
3-Bromopropyl cyanideBUTYRONITRILE, 4-BROMO-gamma-Bromobutyronitrile1-Bromo-3-cyanopropaneUSAF DO-6MFCD00001971C4H6BrNNSC 3972
Database identifiers
- CAS
5332-06-9- PubChem CID
- 21412
- DTXSID
DTXSID5063786- UNII
- ZL4S2TPT2V
- EC Number
- 226-236-6
- Nikkaji
- J42.923F
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 61
Physicochemical properties
- Melting point
- 104 · 104-105 °C
- Boiling point
- 205 °C · 205 °C(lit.)
- Density
- 1.489 g/mL · 1.489 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.478(lit.)
- Flash point
- 219 °F · 219 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Liquid
- color
- Clear colorless to yellow
- Water Solubility
- Miscible with toluene and benzene. Immiscible with water.
- BRN
- 956577 · 956577
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- InChI=1S/C4H6BrN/c5-3-1-2-4-6/h1-3H2
- InChIKey
- CQPGDDAKTTWVDD-UHFFFAOYSA-N
- SMILES
- C(#N)CCCBr
- CAS DataBase Reference
- 5332 · 5332-06-9(CAS DataBase Reference)
- EWG's Food Scores
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (13.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H312 (86.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (95.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (13.3%)；Acute Tox. 4 (86.7%)；Acute Tox. 3 (11.1%)；Acute Tox. 4 (86.7%)；Skin Irrit. 2 (13.3%)；Eye Irrit. 2 (13.3%)；Acute Tox. 4 (95.6%)
Safety data
- F
- 9
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- ET8925000
- ridadr
- UN 3276 6.1/PG 2
- hs_code
- 29269090
- risk_code
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanenitrile, 4-bromo-: ACTIVE
Applications
Uses4-bromobutyronitrile is used as a precursor for the preparation of cylopropyl cyanide. Its derivative, 4-Bromo-2,2-Diphenyl Butyronitrile is used as an intermediate for loperamide.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
241 records
Compound notes
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