Cas no 129158-96-9 (1-Naphthalenecarboxylic acid, 5-bromo-, 1,1-dimethylethyl ester)
129158-96-9 structure
Product Name:1-Naphthalenecarboxylic acid, 5-bromo-, 1,1-dimethylethyl ester
CAS No:129158-96-9
MF:C15H15BrO2
MW:307.182403802872
CID:1223835
PubChem ID:14807709
Update Time:2025-04-20
1-Naphthalenecarboxylic acid, 5-bromo-, 1,1-dimethylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1-Naphthalenecarboxylic acid, 5-bromo-, 1,1-dimethylethyl ester
- 5-bromo-1-naphtoic acid tert-butyl ester
- 129158-96-9
- DB-125846
- BRNYXWRCKWFPCV-UHFFFAOYSA-N
- tert-butyl 5-bromonaphthalene-1-carboxylate
- A1-40612
- SCHEMBL1936278
- tert-Butyl 5-bromo-1-naphthoate
- t-butyl 5-bromo-1-naphthoate
-
- Inchi： 1S/C15H15BrO2/c1-15(2,3)18-14(17)12-8-4-7-11-10(12)6-5-9-13(11)16/h4-9H,1-3H3
- InChI Key： BRNYXWRCKWFPCV-UHFFFAOYSA-N
- SMILES： BrC1=CC=CC2C1=CC=CC=2C(=O)OC(C)(C)C
Computed Properties
- Exact Mass: 306.02555
- Monoisotopic Mass: 306.02554g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 18
- Rotatable Bond Count: 3
- Complexity: 308
- 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: 4.7
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
1-Naphthalenecarboxylic acid, 5-bromo-, 1,1-dimethylethyl ester Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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