7666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 6 3 6 10 11 4 5 7 12 8 13 14 15 9 16 9 17 18 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 3.732 2.866 2.866 3.732 2 3.732 3.732 2 2.866 2.654 2.2554 4.269 1.4631 3.9441 4.3426 4.269 1.4631 2.866 2.25 0.75 -0.25 -0.75 -0.75 1.25 -1.75 -1.75 -2.25 1.3326 0.6423 -0.44 -0.44 0.6674 1.3577 -2.06 -2.06 -2.87 8 8 8 8 8 8 3 3 4 5 7 8 4 5 7 8 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0700000001000000000000000000000000000000000300000000000000000010000001800400000014C008018003000800000008002204200000200002000000888000000A80820228011108020002080000888170080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromoethylbenzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromoethylbenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromoethylbenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromoethylbenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromoethylbenzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromoethylbenzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WMPPDTMATNBGJN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 183.98876 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H9Br Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 185.06 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCBr SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCBr Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 183.98876 9 0 0 0 0 0 0 0 1 -1