6-Isopropyl-o-toluidine

HCID 78920

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Basic information

CAS: 5266-85-3
Standard SMILES: Cc1cccc(C(C)C)c1N
InChIKey: DDTKYVBFPULMGN-UHFFFAOYSA-N
Molecular formula: C10H15N
Average molar mass: 149.23 g/mol
Monoisotopic mass: 149.12044948

Overview

6-isopropyl-O-toluidine has been reported in Nicotiana tabacum with data available.

Names & identifiers

Preferred name: 6-Isopropyl-o-toluidine
IUPAC: 2-methyl-6-propan-2-ylaniline
English name: 6-Isopropyl-o-toluidine
Molecular formula: C10H15N
Molecular weight: 149.23

Names & synonyms

2-Isopropyl-6-methylaniline5266-85-36-Isopropyl-o-toluidine2-methyl-6-propan-2-ylaniline2-Methyl-6-isopropylaniline2-isopropyl-6-methyl-anilineM-CYMEN-2-AMINEJS12FDL5622-isopropyl-6-methylbenzenamineEINECS 226-083-52,6-METHYLISOPROPYLANILINE2-ISOPROPYL-6-METHYLPHENYLAMINE

Show more names

AP3Impurity42-AMINO-M-CYMENEAKOS BBS-00003625TIMTEC-BB SBB0040802-AMINO-3-ISOPROPYLTOLUENE6-ISOPROPYL-2-METHYLANILINE2-Isopropyl-6-methylbenylamine

RefChem:543489226-083-5Benzenamine, 2-methyl-6-(1-methylethyl)-MFCD000077462-methyl-6-(propan-2-yl)anilineUNII-JS12FDL562AKOS000120349BY42050000

Database identifiers

CAS: 5266-85-3
PubChem CID: 78920
DTXSID: DTXSID40200628
UNII: JS12FDL562
EC Number: 226-083-5
Nikkaji: J150.538F

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 120

Physicochemical properties

Boiling point: 231 · 231-232°C
Density: 0 · 0,957 g/cm3
refractive index: 20 · n20/D 1.544(lit.)
Flash point: 42 °C · 42°C
storage temp.: 2 · 2-8°C, protect from light
form: liquid
pka: 4.28 · 4.28±0.10(Predicted)
color: Orange
InChI: InChI=1S/C10H15N/c1-7(2)9-6-4-5-8(3)10(9)11/h4-7H,11H2,1-3H3
InChIKey: DDTKYVBFPULMGN-UHFFFAOYSA-N
SMILES: C1(N)=C(C(C)C)C=CC=C1C
CAS DataBase Reference: 5266 · 5266-85-3(CAS DataBase Reference)
FDA UNII: 12 FDL562 · JS12FDL562
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H302-H315-H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xn
Risk Statements: 10 · 10-20/21/22-36/37/38
Safety Statements: 16 · 16-26-36/37/39-27
RIDADR: 1993 · 1993
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 2921490090 · 2921490090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, 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.