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ZINC50045426 structure
ZINC50045426 structure

ZINC50045426

Iupac Name:2,6-di(propan-2-yl)phenol
CAS No.: 2078-54-8
Molecular Weight:178.27072
Modify Date.: 2022-04-16 11:28
1. Names and Identifiers
1.1 Name
ZINC50045426
1.2 Synonyms

5-bromo-n-[(4-bromothiophen-2-yl)methyl]-2-chloro-n-methylpyridine-3-carboxamide AKOS011275998 MCULE-8346023262 MOLPORT-009-352-131 T6818348 Z992216128

1.3 CAS No.
2078-54-8
1.4 CID
4943
1.5 Molecular Formula
C14H18F3NO (isomer)
1.6 Inchi
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
1.7 InChkey
OLBCVFGFOZPWHH-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)C1=C(C(=CC=C1)C(C)C)O
1.9 Isomers Smiles
CC(C)C1=C(C(=CC=C1)C(C)C)O
2. Properties
3.1 Melting point
18℃
3.1 Refractive index
1.513-1.515
3.1 Vapour pressure
0.00984mmHg at 25°C
3.1 Precise Quality
178.13600
3.1 PSA
20.23000
3.1 logP
3.63900
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 Hazard Declaration
H302-H315-H319-H335
4.1 RIDADR
UN 2810
4.1 Caution Statement
P301 + P312 + P330-P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
SL0810000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

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

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

5. Computational chemical data
  • Molecular Weight: 178.27072g/mol
  • Molecular Formula: C14H18F3NO
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 178.135765193
  • Monoisotopic Mass: 178.135765193
  • Complexity: 135
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 20.2
  • Heavy Atom Count: 13
  • 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
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