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4-bromo-1-(2,2-difluoroethyl)-3-(isopropoxymethyl)-1H-pyrazole structure
4-bromo-1-(2,2-difluoroethyl)-3-(isopropoxymethyl)-1H-pyrazole structure

4-bromo-1-(2,2-difluoroethyl)-3-(isopropoxymethyl)-1H-pyrazole

Iupac Name:(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CAS No.:127-40-2
Molecular Weight:568.886
1. Names and Identifiers
1.1 Name
4-bromo-1-(2,2-difluoroethyl)-3-(isopropoxymethyl)-1H-pyrazole
1.2 Synonyms

1H-Pyrazole, 4-bromo-1-(2,2-difluoroethyl)-3-[(1-methylethoxy)methyl]-

1.3 CAS No.
127-40-2
1.4 CID
24728610
1.5 Molecular Formula
C12H22N2O (isomer)
1.6 Inchi
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m1/s1
1.7 InChkey
KBPHJBAIARWVSC-JUUKCSAQSA-N
1.8 Canonical Smiles
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C
1.9 Isomers Smiles
CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C(=C[C@H](CC2(C)C)O)C)/C)/C
2. Properties
3.1 Density
1.43±0.1 g/cm3(Predicted)
3.2 Melting Point
183 °C
3.3 Boiling Point
331.0±42.0 °C(Predicted)
3.4 Vapour
8.45E-23mmHg at 25°C
3.5 Refractive Index
1.582
3.6 pKa
-0.89±0.10(Predicted)
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S37/39
4.3 Transport
1kg/can
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:568.886g/mol
  • Molecular Formula:C12H22N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:11
  • Exact Mass:568.42803102
  • Monoisotopic Mass:568.42803102
  • Complexity:1270
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:9
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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