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Home> Hot Product Listed D   > DTXSID00671017
80060-09-9 structure

DTXSID00671017

Iupac Name:1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea
CAS No.:80060-09-9
Molecular Weight:384.582
Molecular Formula:C17H22N4O3 (isomer)
Names and Identifiers
Synonyms

7-bromo-4-chloro-8-methyl-2-phenylquinoline mfcd12675096

Inchi
InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)
InChkey
WOWBFOBYOAGEEA-UHFFFAOYSA-N
Canonical Smiles
CC(C)C1=CC(=CC(=C1NC(=S)NC(C)(C)C)C(C)C)OC2=CC=CC=C2
Properties
Melting Point
144.6-147.7℃
Refractive Index
1.582
Safety and Handling
Risk Statements
R20
Safety Statements
S22
HazardClass
6.1(a)
PackingGroup
II
Transport
UN 2811
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 80060-09-9 EC: DTXSID00671017 ·ECHA C&L Inventory for CAS: CAS: 80060-09-9 EC: DTXSID00671017
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H331 Toxic if inhaled

H373 May cause damage to organs through prolonged or repeated exposure

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:384.582g/mol
  • Molecular Formula:C17H22N4O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:6
  • Exact Mass:384.224
  • Monoisotopic Mass:384.224
  • Complexity:448
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:65.4A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB7IABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAADYyBmAAzxoLABACE AiRCQACCCAAhIAkIiAAGTIiMJiLEsZuGOCjs0BNI6CewwPAOgEADAAACAAAAgAYAAAQAAAAAAAAA AA==
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