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3-CYANO-4-FLUOROPHENYLBORONIC ACID, PINACOL ESTER structure
3-CYANO-4-FLUOROPHENYLBORONIC ACID, PINACOL ESTER structure

3-CYANO-4-FLUOROPHENYLBORONIC ACID, PINACOL ESTER

Iupac Name:pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CAS No.: 154361-50-9
Molecular Weight:359.35
Modify Date.: 2022-02-11 13:56
1. Names and Identifiers
1.1 Name
3-CYANO-4-FLUOROPHENYLBORONIC ACID, PINACOL ESTER
1.2 Synonyms

2-(3-Cyano-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile 2-fluoro-5-(tetraMethyl-1,3,2-dioxaborolan-2-yl)benzonitri 2-fluoro-5-(tetraMethyl-1,3,2-dioxaborolan-2-yl)benzonitrile 3-Cyano-4-fluorophenylboronic Acid Pinacol Ester 3-CYANO-4-FLUOROPHENYLBORONIC ACID, PINACOL ESTER Benzonitrile, 2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Bm369

1.3 CAS No.
154361-50-9
1.4 CID
60953
1.5 Molecular Formula
C8H9ClO (isomer)
1.6 Inchi
InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
1.7 InChkey
GAGWJHPBXLXJQN-UORFTKCHSA-N
1.8 Canonical Smiles
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O
1.9 Isomers Smiles
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O
2. Properties
3.1 Melting point
110-121°C
3.1 Boiling point
401.7±45.0 °C(Predicted)
3.1 Refractive index
1.7
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
359.14900
3.1 PSA
122.91000
3.1 logP
0.83320
3.1 Appearance
White to Almost white powder to crystal
3.2 Storage
Ambient temperatures.
3. Safety and Handling
4.1 Risk Statements
45-60-61-68
4.1 Safety Statements
53-22-36/37-45
4.1 WGK Germany
3
4.1 RTECS
HA3852500
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

Carcinogenicity, Category 1B

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H341 Suspected of causing genetic defects

H350 May cause cancer

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

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: 359.35g/mol
  • Molecular Formula: C8H9ClO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.6
  • Exact Mass: 359.14926359
  • Monoisotopic Mass: 359.14926359
  • Complexity: 582
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 121
  • Heavy Atom Count: 25
  • Defined Atom Stereocenter Count: 4
  • 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: AAADceBzOQAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHwAQCAAACBThgAYDCAPABgCoAAJmfACAAAEAAAABAAAIABGDEAIAgAAOQAAHBgITAACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation