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O-Cresol

PubChem CID: 335

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Compound Synonyms o-cresol, 2-Methylphenol, 95-48-7, Orthocresol, 2-hydroxytoluene, 2-Cresol, Phenol, 2-methyl-, o-methylphenol, o-Cresylic acid, o-Oxytoluene, o-Toluol, ortho-cresol, 1-Hydroxy-2-methylbenzene, o-Hydroxytoluene, o-Methylphenylol, o-Kresol, Cresol, ortho-, Cresol, o-, 2-methyl phenol, 2-Hydroxy-1-methylbenzene, o-Kresol [German], 2-methyl-phenol, Phenol, methyl-, FEMA No. 3480, Cresol, o-isomer, Orthocresol [NF], 1-Methyl-2-hydroxybenzene, CCRIS 646, NSC 23076, HSDB 1813, EINECS 202-423-8, YW84DH5I7U, DTXSID8021808, CHEBI:28054, AI3-00137, O-CRESOL [FHFI], NSC-23076, NSC-36809, O-CRESOL [MI], ORTHOCRESOL [HSDB], DTXCID901808, EC 202-423-8, ORTHOCRESOL [USP IMPURITY], MFCD00002226, o-Cresol-d3, METACRESOL IMPURITY B [EP IMPURITY], TOLUENE,2-HYDROXY (ORTHO-CRESOL), o-Cresol [UN2076] [Poison, Corrosive], 2-Methylphenol, o-Cresol, O-KRESOL (GERMAN), WLN: QR B1, ORTHOCRESOL (USP IMPURITY), hydroxy toluene, CAS-95-48-7, METACRESOL IMPURITY B (EP IMPURITY), CRESOL, ORTHO, UNII-YW84DH5I7U, oHydroxytoluene, oMethylphenol, oMethylphenylol, oOxytoluene, oCresol, oKresol, oToluol, 2methylphenol, 2Hydroxytoluene, ortho cresol, Methyl phenol, oCresylic acid, ortho-Toluol, 2-methyiphenol, ortho-Oxytoluene, Cresol, oisomer, 2Cresol, Phenol, 2methyl, ortho-Methylphenol, orthoHydroxytoluene, Cresol, o, JZ0, ortho-Cresylic acid, ortho-Hydroxytoluene, ortho-Methylphenylol, O-Cresol,(S), 1Hydroxy2methylbenzene, 2Hydroxy1methylbenzene, Carvacrol derivative, 9, O-CRESOL [INCI], o-Cresol, >=99%, bmse000433, 2-Methylphenol (o-cresol), o-Cresol (ACGIH:OSHA), ortho-cresol,2-methylphenol, Phenol, 2-methyl-(9CI), SCHEMBL16002, MLS002454426, o-Cresol, analytical standard, BIDD:ER0677, CHEMBL46931, DTXSID40165844, 2-Hydroxytoluene, 2-Methylphenol, BDBM248166, HMS2268O24, o-Cresol, for synthesis, 99.3%, 2-Methylphenol, analytical standard, CIA32550, NSC23076, NSC36809, Tox21_202305, Tox21_300021, STL194295, o-Cresol, ReagentPlus(R), >=99%, AKOS000119021, NCGC00091534-01, NCGC00091534-02, NCGC00091534-03, NCGC00091534-04, NCGC00254140-01, NCGC00259854-01, o-Cresol, SAJ first grade, >=97.0%, SMR001252248, TOLUENE,2-HYDROXY (ORTHO-CRESOL), 2-Methylphenol 100 microg/mL in Methanol, NS00003545, EN300-19429, C01542, Q312708, F0001-2271, Z104473822, Flavor and Extract Manufacturers' Association Number 3480, 202-423-8
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles Ccccccc6O
Heavy Atom Count 8.0
Classyfire Class Phenols
Description Flavouring ingredient. 2-Methylphenol is found in many foods, some of which are yellow bell pepper, pepper (c. annuum), arabica coffee, and asparagus.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Cresols
Isotope Atom Count 0.0
Molecular Complexity 70.8
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P84022, Q96RI1, Q16236, P63092
Iupac Name 2-methylphenol
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 2.0
Superclass Benzenoids
Subclass Toluenes
Gsk 4 400 Rule True
Molecular Formula C7H8O
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key QWVGKYWNOKOFNN-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.1428571428571428
Logs -0.744
Rotatable Bond Count 0.0
State Solid
Logd 1.745
Synonyms 1-Hydroxy-2-methylbenzene, 1-Methyl-2-hydroxybenzene, 2-Cresol, 2-hydroxy-1-methylbenzene, 2-Hydroxytoluene, Cresol, o-, Cresol, ortho-, Cresylic acid, FEMA 3480, o-Cresol, o-Cresol, 8CI, O-Cresylate, o-Cresylic acid, o-Hydroxytoluene, O-Kresol, O-methylphenol, O-Methylphenylol, O-oxytoluene, O-toluol, Ortho-cresol, Orthocresol, Phenol, 2-methyl-, 2-Hydroxy-1-methylbenzene, O-Cresylic acid, O-Methylphenol, 2-Methylphenol, O-Hydroxytoluene, O-Oxytoluene, O-Toluol, 2-Cresol, potassium salt, 2-Cresol, ammonium salt, 2-Cresol, sodium salt, 2-methyl-phenol, 2-methylphenol, o-cresol
Substituent Name Nitrotoluene, O-cresol, Phenol, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups cO
Compound Name O-Cresol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 108.058
Formal Charge 0.0
Monoisotopic Mass 108.058
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 108.14
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.2939679999999996
Inchi InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
Smiles CC1=CC=CC=C1O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Ortho cresols

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