2,3,4,5,6-Pentafluorobenzyl alcohol - CAS 440-60-8
Catalog: |
BB025519 |
Product Name: |
2,3,4,5,6-Pentafluorobenzyl alcohol |
CAS: |
440-60-8 |
Synonyms: |
(2,3,4,5,6-pentafluorophenyl)methanol |
IUPAC Name: | (2,3,4,5,6-pentafluorophenyl)methanol |
Description: | 2,3,4,5,6-Pentafluorobenzyl alcohol (CAS# 440-60-8) is a good analogue of Benzyl Alcohol (T536635). Benzyl Alcohol is a good substrate that has been used extensively for kinetic studies and evaluation of quantum mechanical tunneling. |
Molecular Weight: | 198.09 |
Molecular Formula: | C7H3F5O |
Canonical SMILES: | C(C1=C(C(=C(C(=C1F)F)F)F)F)O |
InChI: | InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2 |
InChI Key: | PGJYYCIOYBZTPU-UHFFFAOYSA-N |
Boiling Point: | 114-115 °C (60 mmHg) |
Melting Point: | 37-38 °C |
Purity: | 95 % |
Density: | 1.135 g/cm3 |
Appearance: | White crystalline mass |
Storage: | Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00004602 |
LogP: | 1.87440 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (14.89%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (14.89%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
Precautionary Statement: | P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113462250-A | Antibacterial and sanitary mobile phone film and preparation method thereof | 20210724 |
CN-113292399-A | Synthetic method of transfluthrin intermediate | 20210430 |
CN-112778916-A | Special fluorine-containing pressure-sensitive adhesive and preparation method thereof | 20201230 |
CN-111253414-A | Synthesis of perfluorobenzyl norcantharidinate carboxylate and anti-tumor application thereof | 20200317 |
CN-111234282-A | Aluminum-free high-brightness transfer film and preparation method thereof | 20200114 |
PMID | Publication Date | Title | Journal |
22531044 | 20120515 | Atomic-resolution structures of horse liver alcohol dehydrogenase with NAD(+) and fluoroalcohols define strained Michaelis complexes | Biochemistry |
21184752 | 20110530 | Origins of the high catalytic activity of human alcohol dehydrogenase 4 studied with horse liver A317C alcohol dehydrogenase | Chemico-biological interactions |
17727706 | 20070101 | Distribution patterns of small-molecule ligands in the protein universe and implications for origin of life and drug discovery | Genome biology |
15471489 | 20041015 | Reestimation of the Taft's substituent constant of the pentafluorophenyl group | The Journal of organic chemistry |
15144209 | 20040515 | A gas chromatograph/resonant electron capture-TOF mass spectrometer for four dimensions of negative ion analytical information | Analytical chemistry |
Complexity: | 162 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 198.01040553 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 198.01040553 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 20.2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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