Cas no 501362-18-1 (Benzoic acid, 2-(bromomethyl)-5-methyl-, ethyl ester)
501362-18-1 structure
Product Name:Benzoic acid, 2-(bromomethyl)-5-methyl-, ethyl ester
CAS No:501362-18-1
MF:C11H13BrO2
MW:257.123722791672
CID:1558271
PubChem ID:22493703
Update Time:2025-04-21
Benzoic acid, 2-(bromomethyl)-5-methyl-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-(bromomethyl)-5-methyl-, ethyl ester
- DTXSID701218782
- SCHEMBL4832019
- DB-163381
- 2-(Bromomethyl)-5-methylbenzoic acid ethyl ester
- 501362-18-1
-
- Inchi： 1S/C11H13BrO2/c1-3-14-11(13)10-6-8(2)4-5-9(10)7-12/h4-6H,3,7H2,1-2H3
- InChI Key： BHZMITCGERITNE-UHFFFAOYSA-N
- SMILES： BrCC1C=CC(C)=CC=1C(=O)OCC
Computed Properties
- Exact Mass: 256.00989
- Monoisotopic Mass: 256.00989g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 194
- 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: 3.1
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
Benzoic acid, 2-(bromomethyl)-5-methyl-, ethyl ester Related Literature
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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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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