CAS 2728-05-4 N,N-Diethyl-p-toluamide (HCID 75946)

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Basic information

CAS: 2728-05-4
Standard SMILES: CCN(CC)C(=O)c1ccc(C)cc1
InChIKey: PUZORFQMRDHKBT-UHFFFAOYSA-N
Molecular formula: C12H17NO
Average molar mass: 191.27 g/mol
Monoisotopic mass: 191.13101417

Names & identifiers

Preferred name: N,N-Diethyl-p-toluamide
IUPAC: N,N-diethyl-4-methylbenzamide
English name: N,N-Diethyl-p-toluamide
Molecular formula: C12H17NO
Molecular weight: 191.27

Names & synonyms

N,N-Diethyl-p-toluamideN,N-Diethyl-4-methylbenzamideBenzamide, N,N-diethyl-4-methyl-p-DETAp-DEETp-Toluamide, N,N-diethyl-I8BWY8K43UN,N-DIETHYL-P-METHYLBENZAMIDENSC 5686NSC-5686N,N-Diethyl-4-toluamideUNII-I8BWY8K43U

Show more names

NSC5686N-Diethyl-p-toluamideDiethyltoluaMide Related CoMpound ADiethyltoluamide Related Compound A (N,N-Diethyl-4-toluamide) (1197018)

BRN 1868295AI3-20219DTXSID408769034-09-00-01734 (Beilstein Handbook Reference)RefChem:161178DTXCID601014991PUZORFQMRDHKBT-UHFFFAOYSA-N2728-05-4

Database identifiers

CAS: 2728-05-4
PubChem CID: 75946
DTXSID: DTXSID40876903
UNII: I8BWY8K43U
EC Number: 111-010-0
Nikkaji: J29.487J

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 179

Experimental & physicochemical properties

LogP2.38

Physicochemical properties

Melting point: 53 · 53-54 °C
Boiling point: 163 °C · 163 °C(Press: 17 Torr)
Density: 0.985 · 0.985±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: -0.93 · -0.93±0.70(Predicted)
color: White to Off-White
Major Application: pharmaceutical (small molecule)
InChI: 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
InChIKey: PUZORFQMRDHKBT-UHFFFAOYSA-N
SMILES: N(CC)(CC)C(=O)c1ccc(cc1)C
FDA UNII: 8 BWY8K43U · I8BWY8K43U

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: Benzamide, N,N-diethyl-4-methyl-

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
rtecs: XS4025000
hs_code: 2924296000
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P301+P312+P330

Chemistry & industry

Applications

UsesN,N-Diethyl-p-toluamide, is a buildig block used in the synthesis of phthalocyanines. It can also be used in preparation of new insect repellents.