Cas no 801303-25-3 (Benzoic acid, 4-bromo-3-fluoro-, phenylmethyl ester)
801303-25-3 structure
Product Name:Benzoic acid, 4-bromo-3-fluoro-, phenylmethyl ester
CAS No:801303-25-3
MF:C14H10BrFO2
MW:309.130406856537
CID:4193183
PubChem ID:68666323
Update Time:2025-04-24
Benzoic acid, 4-bromo-3-fluoro-, phenylmethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-bromo-3-fluoro-, phenylmethyl ester
- DB-205852
- KTVOALUCKWXLRT-UHFFFAOYSA-N
- benzyl 4-bromo-3-fluorobenzoate
- benzyl 3-fluoro-4-bromo-benzoate
- SCHEMBL3497492
- 801303-25-3
- A1-93006
- 4-Bromo-3-fluorobenzoic acid phenylmethyl ester
- benzyl 3-fluoro-4-bromobenzoate
-
- Inchi： 1S/C14H10BrFO2/c15-12-7-6-11(8-13(12)16)14(17)18-9-10-4-2-1-3-5-10/h1-8H,9H2
- InChI Key： KTVOALUCKWXLRT-UHFFFAOYSA-N
- SMILES： C(OCC1=CC=CC=C1)(=O)C1=CC=C(Br)C(F)=C1
Computed Properties
- Exact Mass: 307.98482Da
- Monoisotopic Mass: 307.98482Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 18
- Rotatable Bond Count: 4
- Complexity: 279
- 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: 4.1
- Topological Polar Surface Area: 26.3?2
Benzoic acid, 4-bromo-3-fluoro-, phenylmethyl ester Related Literature
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Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
-
Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
-
Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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