2723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 6 6 7 7 9 9 9 10 10 10 5 8 19 5 6 9 5 7 10 8 11 8 12 13 14 15 16 17 18 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 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 19 3.732 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 2 5.4641 2.3291 5.135 2.31 1.4631 1.69 5.7741 6.001 5.1541 3.1951 2.155 -1.845 0.655 0.655 1.155 -0.345 -0.345 -0.845 1.155 1.155 -0.655 -0.655 1.6919 1.465 0.6181 0.6181 1.465 1.6919 -2.155 8 8 8 8 8 8 3 3 4 4 6 7 5 6 5 7 8 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0702000040000000000000000000000000000000000300000000000000000010000001A02000800000C06809820320680000200800220420000020000202400008800060A8808262283131280700024C01108980780C0500E00200300000100000040060000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-3,5-dimethyl-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-3,5-dimethylphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-3,5-dimethylphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-3,5-dimethylphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloranyl-3,5-dimethyl-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-3,5-dimethyl-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OSDLLIBGSJNGJE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 156.0341926 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H9ClO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 156.61 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1Cl)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1Cl)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 156.0341926 10 0 0 0 0 0 0 0 1 -1