Cas no 311771-67-2 (Benzoic acid, 5-(bromomethyl)-2-methoxy-, phenylmethyl ester)
311771-67-2 structure
Product Name:Benzoic acid, 5-(bromomethyl)-2-methoxy-, phenylmethyl ester
CAS No:311771-67-2
MF:C16H15BrO3
MW:335.192504167557
CID:1452181
PubChem ID:11638571
Update Time:2025-04-20
Benzoic acid, 5-(bromomethyl)-2-methoxy-, phenylmethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 5-(bromomethyl)-2-methoxy-, phenylmethyl ester
- KHBQVZCLLVNSHI-UHFFFAOYSA-N
- 311771-67-2
- Benzoicacid,5-(bromomethyl)-2-methoxy-,phenylmethylester
- SCHEMBL6376171
- Benzyl 5-bromomethyl-2-methoxybenzoate
-
- Inchi： 1S/C16H15BrO3/c1-19-15-8-7-13(10-17)9-14(15)16(18)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
- InChI Key： KHBQVZCLLVNSHI-UHFFFAOYSA-N
- SMILES： BrCC1C=CC(=C(C(=O)OCC2C=CC=CC=2)C=1)OC
Computed Properties
- Exact Mass: 334.02045
- Monoisotopic Mass: 334.02046g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 20
- Rotatable Bond Count: 6
- Complexity: 302
- 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: 3.8
- Topological Polar Surface Area: 35.5?2
Experimental Properties
- PSA: 35.53
Benzoic acid, 5-(bromomethyl)-2-methoxy-, phenylmethyl ester Related Literature
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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