2,2,2'-Trimethylpropionanilide

HCID 2734005

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Basic information

CAS: 61495-04-3
Standard SMILES: Cc1ccccc1NC(=O)C(C)(C)C
InChIKey: CSGRQLUGMVFNON-UHFFFAOYSA-N
Molecular formula: C12H17NO
Average molar mass: 191.27 g/mol
Monoisotopic mass: 191.13101416

Names & identifiers

Preferred name: 2,2,2'-Trimethylpropionanilide
IUPAC: 2,2-dimethyl-N-(2-methylphenyl)propanamide
English name: 2,2,2'-Trimethylpropionanilide
Molecular formula: C12H17NO
Molecular weight: 191.27

Names & synonyms

2,2,2'-TrimethylpropionanilideRefChem:440371626-516-161495-04-3N-(o-Tolyl)pivalamide2,2-dimethyl-N-(2-methylphenyl)propanamideMFCD00075432n-pivaloyl-o-toluidineN-o-tolylpivalamideo-Me-pivanilideSCHEMBL397003SCHEMBL1447993

Show more names

N-Pivaloyl-o-toluidine,99%2,2,2'-TrimethylpropionailideN-Pivaloyl-O-toluidine, GC 98%N-Pivaloyl-o-toluidine, 99% 5GR2,2,2'-Trimethylpropionanilide ,99%N-tertpentylacylorthomethylbenzeneamine

SCHEMBL1524872SCHEMBL2900637DTXSID203700752,2,2''-TrimethylpropionanilideCSGRQLUGMVFNON-UHFFFAOYSA-N2,2-dimethyl-N-o-tolyl-propionamide2,2-dimethyl-N-(o-tolyl)propanamideAKOS003853846

Database identifiers

CAS: 61495-04-3
PubChem CID: 2734005
DTXSID: DTXSID20370075
EC Number: 626-516-1
Nikkaji: J1.185.973I

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 111 · 111-115 °C
Boiling point: 327.03 °C · 327.03°C (rough estimate)
Density: 1.0096 · 1.0096 (rough estimate)
refractive index: 1.522 · 1.5220 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 15.13 · 15.13±0.70(Predicted)
form: Crystalline Powder
color: White
InChI: InChI=1S/C12H17NO/c1-9-7-5-6-8-10(9)13-11(14)12(2,3)4/h5-8H,1-4H3,(H,13,14)
InChIKey: CSGRQLUGMVFNON-UHFFFAOYSA-N
SMILES: C(NC1=CC=CC=C1C)(=O)C(C)(C)C
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-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 29214200 · 29214200
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 39 reports by companies from 2 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
hs_code: 29214200
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2,2,2′-Trimethylpropionanilide (2,2,2-N-pivaloyl-o-toluidine) may be used to determine the concentration of lithium diisopropylamide mono(tetrahydrofuran) via titration. It may be used to determine the concentrations of alkyllithiums by titration, to the colorimetric endpoint, indicated by the persistence of a yellow color in the solution.