CAS 13989-82-7 4-(Dimethylamino)butyronitrile (HCID 56430)

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Basic information

CAS: 13989-82-7
Standard SMILES: CN(C)CCCC#N
InChIKey: HCLFLZTVKYHLCF-UHFFFAOYSA-N
Molecular formula: C6H12N2
Average molar mass: 112.17 g/mol
Monoisotopic mass: 112.10004839

Names & identifiers

Preferred name: 4-(Dimethylamino)butyronitrile
IUPAC: 4-(dimethylamino)butanenitrile
English name: 4-(Dimethylamino)butyronitrile
Molecular formula: C6H12N2
Molecular weight: 112.17

Names & synonyms

4-(Dimethylamino)butyronitrile4-DIMETHYLAMINOBUTYRONITRILEButanenitrile, 4-(dimethylamino)-N28RPK45GMEINECS 237-788-2NSC-163159DTXSID40161189NSC 163159RefChem:515979DTXCID4083680237-788-24-(Dimethylamino)butanenitrile

Show more names

4-Dimethylaminobutyronitrile >Butanenitrile, 4-(dimethylamino)-

13989-82-7MFCD00019892Butyronitrile, 4-(dimethylamino)-NSC163159UNII-N28RPK45GMSCHEMBL150143orb3023267SCHEMBL8069641

Database identifiers

CAS: 13989-82-7
PubChem CID: 56430
DTXSID: DTXSID40161189
ChEMBL: CHEMBL2448943
UNII: N28RPK45GM
EC Number: 237-788-2
Nikkaji: J132.808E

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 27 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 87

Physicochemical properties

Boiling point: 85 °C/ · 85°C/ 25mm
Density: 0.874 · 0.874±0.06 g/cm3 (20 ºC 760 Torr)
refractive index: 1.4276 · 1.4276 (589.3 nm 20℃)
Flash point: 60 · 60.0±11.9℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
pka: 9.04 · 9.04±0.28(Predicted)
color: Colorless to Almost colorless
FDA UNII: 28 RPK45GM · N28RPK45GM
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H319-H226
Precautionary statements: 501 · P501-P261-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P332+P313-P362-P301+P312+P330-P304+P340+P312-P403+P235
Hazard Codes: C
RIDADR

Safety & regulation

Safety data

ridadr: UN 1993 3/PG III
hs_code: 2926907090
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: C
hazard_class: CORROSIVE
packing_group: III
Hazard statements: H302+H312+H332-H315-H319-H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P501-P261-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P332+P313-P362-P301+P312+P330-P304+P340+P312-P403+P235

Chemistry & industry

Applications · 1 item

Uses4-(Dimethylamino)benzonitrile(DMABN) can be used in the synthesis of 3,6-diphenyl-2,5-dihydro-pyrrolo[3,4-c]pyrrole-1,4-dione derivatives. DMABN is also used in photophysical studies due to its ability to undergo intramolecular charge transfer (ICT) from the dimethylamino moiety to the cyanophenyl moiety on photo-excitation leading to the appearance of dual fluorescence.