Cas no 203861-68-1 (Benzoic acid, 4-(acetyloxy)-2-chloro-5-methoxy-)
203861-68-1 structure
Product Name:Benzoic acid, 4-(acetyloxy)-2-chloro-5-methoxy-
CAS No:203861-68-1
MF:C10H9ClO5
MW:244.628462553024
CID:1396839
PubChem ID:11253594
Update Time:2025-04-20
Benzoic acid, 4-(acetyloxy)-2-chloro-5-methoxy- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-(acetyloxy)-2-chloro-5-methoxy-
- 4-acetoxy-2-chloro-5-methoxybenzoic acid
- DB-316160
- OMCQTRRCKNCFAY-UHFFFAOYSA-N
- 203861-68-1
- SCHEMBL6160103
-
- Inchi： 1S/C10H9ClO5/c1-5(12)16-9-4-7(11)6(10(13)14)3-8(9)15-2/h3-4H,1-2H3,(H,13,14)
- InChI Key： OMCQTRRCKNCFAY-UHFFFAOYSA-N
- SMILES： ClC1=CC(=C(C=C1C(=O)O)OC)OC(C)=O
Computed Properties
- Exact Mass: 244.01387
- Monoisotopic Mass: 244.0138511g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 280
- 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
- XLogP3: 1.8
- Topological Polar Surface Area: 72.8?2
Experimental Properties
- PSA: 72.83
Benzoic acid, 4-(acetyloxy)-2-chloro-5-methoxy- Related Literature
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
-
Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
-
Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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