Cas no 630400-00-9 (Benzoic acid, 5-bromo-2-methyl-3-nitro-, phenylmethyl ester)
630400-00-9 structure
Product Name:Benzoic acid, 5-bromo-2-methyl-3-nitro-, phenylmethyl ester
CAS No:630400-00-9
MF:C15H12BrNO4
MW:350.164083480835
CID:1646795
PubChem ID:69367116
Update Time:2025-04-21
Benzoic acid, 5-bromo-2-methyl-3-nitro-, phenylmethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 5-bromo-2-methyl-3-nitro-, phenylmethyl ester
- benzyl 5-bromo-2-methyl-3-nitrobenzoate
- DTXSID50740363
- 5-Bromo-2-methyl-3-nitrobenzoic acid benzyl ester
- 630400-00-9
- SCHEMBL5240321
- FSFYFHVZUYBLEL-UHFFFAOYSA-N
- 5-bromo-2-methyl-3-nitro benzoic acid benzyl ester
-
- Inchi： 1S/C15H12BrNO4/c1-10-13(7-12(16)8-14(10)17(19)20)15(18)21-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
- InChI Key： FSFYFHVZUYBLEL-UHFFFAOYSA-N
- SMILES： BrC1C=C(C(C)=C(C(=O)OCC2C=CC=CC=2)C=1)[N+](=O)[O-]
Computed Properties
- Exact Mass: 348.99496
- Monoisotopic Mass: 348.99497g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 21
- Rotatable Bond Count: 4
- Complexity: 378
- 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: 4.2
- Topological Polar Surface Area: 72.1?2
Experimental Properties
- PSA: 69.44
Benzoic acid, 5-bromo-2-methyl-3-nitro-, phenylmethyl ester Related Literature
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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