Cas no 5438-56-2 ( )
structure
Product Name:
CAS No:5438-56-2
MF:C12H15ClO4
MW:258.698103189468
CID:940980
PubChem ID:226329
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- butyl 3-chloro-4-hydroxy-5-methoxybenzoate
- 3-Chlor-4-hydroxy-5-methoxy-benzoesaeure-butylester
- 3-chloro-4-hydroxy-5-methoxy-benzoic acid butyl ester
- AC1L5EOQ
- AC1Q3M2J
- AR-1I1202
- CTK5A0786
- NSC16703
- NSC-16703
- DTXSID30280393
- butyl 3-chloro-4-hydroxy-5-methoxy-benzoate
- MLS000737809
- 5438-56-2
- SMR000528169
- DS-010618
- CHEMBL1599190
-
-
- Inchi： 1S/C12H15ClO4/c1-3-4-5-17-12(15)8-6-9(13)11(14)10(7-8)16-2/h6-7,14H,3-5H2,1-2H3
- InChI Key： DIVMDOLWRYXUNN-UHFFFAOYSA-N
- SMILES： ClC1C(=C(C=C(C=1)C(=O)OCCCC)OC)O
Computed Properties
- Exact Mass: 258.06595
- Monoisotopic Mass: 258.065887
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 6
- Complexity: 247
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 55.8
- XLogP3: 3.3
Experimental Properties
- Density: 1.224
- Boiling Point: 360.7°C at 760 mmHg
- Flash Point: 171.9°C
- Refractive Index: 1.531
- PSA: 55.76
Related Literature
-
Ni-Na Sun,Fengli Qu,Xiaobing Zhang,Shufang Zhang,Jinmao You Analyst, 2015,140, 1827-1831
-
Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
-
James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
-
H. V. Jain,D. Verthelyi,S. L. Beaucage RSC Adv., 2017,7, 42519-42528
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