2-Chloro-1-(4-octylphenyl)ethanone - CAS 51326-38-6
Catalog: |
BB070292 |
Product Name: |
2-Chloro-1-(4-octylphenyl)ethanone |
CAS: |
51326-38-6 |
Synonyms: |
2-Chloro-4'-n-octylacetophenone; 2-Chloro-4'-octylacetophenone;4-(Chloroacetyl)-1-octylbenzene |
IUPAC Name: | 2-chloro-1-(4-octylphenyl)ethanone |
Description: | 2-Chloro-1-(4-octylphenyl)ethanone is an intermediate in the synthesis of FTY720, an immunosuppressant. |
Molecular Weight: | 266.81 |
Molecular Formula: | C16H23ClO |
Canonical SMILES: | CCCCCCCCC1=CC=C(C=C1)C(=O)CCl |
InChI: | InChI=1S/C16H23ClO/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)16(18)13-17/h9-12H,2-8,13H2,1H3 |
InChI Key: | YXQXOYMQPBWZRH-UHFFFAOYSA-N |
References: | Chen, Yao, et al. Zhongguo Yaowu Huaxue Zazhi, 19(4), 257-260 (2009). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 219 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 266.143743 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 266.143743 |
Rotatable Bond Count: | 9 |
Topological Polar Surface Area: | 17.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 6.3 |
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