827-36-1
Basic information
- CAS
827-36-1- Standard SMILES
CN(C)C(C#N)c1ccccc1- InChIKey
PAGHXXKYFBGJEH-UHFFFAOYSA-N- Molecular formula
- C10H12N2
- Average molar mass
- 160.22 g/mol
- Monoisotopic mass
- 160.10004839
Names & identifiers
- Preferred name
- 827-36-1
- IUPAC
- 2-(dimethylamino)-2-phenylacetonitrile
- English name
- α-(Dimethylamino)phenylacetonitrile
- Molecular formula
- C10H12N2
- Molecular weight
- 160.22
Names & synonyms
827-36-1alpha-(Dimethylamino)phenylacetonitrileACETONITRILE, (DIMETHYLAMINO)PHENYL-Acetonitrile, 2-(dimethylamino)-2-phenyl-alpha-Dimethylaminophenyl acetonitrileNSC 37416BRN 2089853Benzeneacetonitrile, alpha-(dimethylamino)-alpha-(Dimethylamino)benzeneacetonitrile4-14-00-01321 (Beilstein Handbook Reference)RefChem:312366Benzeneacetonitrile, alpha-(dimethylamino)-(9CI)
Show more names
TIMTEC-BB SBB007705OTAVA-BB BB7020410109Dimethylaminophenylacetonitrile(dimethylamino)phenyl-acetonitrilPhenyl(dimethylamino)acetonitrilen,n-dimethyl-2-phenylglycinonitrileα-(Dimethylamino)phenylacetonitrileα-(Dimethylamino)benzeneacetonitrile
624-137-6InChI=1/C10H12N2/c1-12(2)10(8-11)9-6-4-3-5-7-9/h3-7,10H,1-2H2-(dimethylamino)-2-phenylacetonitrileMFCD000138102-(dimethylamino)-2-phenyl-acetonitrileALPHA-(N,N-DIMETHYLAMINO)PHENYLACETONITRILEalpha-DIMETHYLAMINOPHENYLACETONITRILE(dimethylamino)(phenyl)acetonitrile
Database identifiers
- CAS
827-36-1- PubChem CID
- 13227
- DTXSID
DTXSID601290345- UNII
- W5R673V7DN
- EC Number
- 624-137-6
- Nikkaji
- J55.002G
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Boiling point
- 88 · 88-90 °C(lit.)
- Density
- 0.997 g/mL · 0.997 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5145(lit.)
- Flash point
- 219 °F · 219 °F
- pka
- 4.29 · 4.29±0.50(Predicted)
- form
- solid
- InChI
- 1S/C10H12N2/c1-12(2)10(8-11)9-6-4-3-5-7-9/h3-7,10H,1-2H3
- InChIKey
- PAGHXXKYFBGJEH-UHFFFAOYSA-N
- SMILES
- CN(C)C(C#N)c1ccccc1
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- AL9625000
- ridadr
- UN3276
- hs_code
- 2926907090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
Chemistry & industry
Applications
Uses2-(Dimethylamino)-2-phenylacetonitrile (CAS# 827-36-1) is useful in the identification of 1,3-thiazole-5-carboxylic acid derivatives as inhibitors of protein kinase CK2 and its SAR.
Related reactions
2 records
Compound notes
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