Standard Compound Records

Database Entry: cq_03489

2D-Structure

3D-Structure

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Basic Information

Name:2-(Hydroxymethyl)phenol
Synonyms:2-(Hydroxymethyl)phenol;2-HYDROXYBENZYL ALCOHOL;2-Hydroxybenzenemethanol;2-Hydroxybenzylalkohol;2-Hydroxymethylphenol;2-Methylolphenol;4-06-00-05896 (Beilstein Handbook Reference);90-01-7;AI3-03990;BRN 1907195;Benzenemethanol, 2-hydroxy-;Benzyl alcohol, o-hydroxy-;Diathesin;EINECS 201-960-5;NSC 3814;Sal;Salicyl alcohol;Salicyl alcohol [USAN];Salicylalkohol;Saligenin;Saligenol;alpha,2-Dihydroxytoluene;alpha-Hydroxy-o-cresol;o-(Hydroxymethyl)phenol;o-Hydroxybenzyl alcohol;o-Methylolphenol;2-methylolphenol;2-(hydroxymethyl)phenol
Molecular Weight:124.13722
Formula:C7H8O2
CAS:90-01-7
Isomeric SMILES:C1=CC=C(C(=C1)CO)O
Canonical SMILES:C1=CC=C(C(=C1)CO)O
InChI:InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
Experimental Water Solubility:6.3E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:68.22 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.73 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.40 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06191
PubChem SID:150014
PubChem CID:5146
ChemIDplus:000090017
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|saligenin|

NMR related

MMCD Experimental_NMR: expnmr_00778 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121111,14,411121.5N_AN_A120.6
2C3111012,13,322129.0N_AN_A129.4
3C3141312,16,633128.5N_AN_A129.4
4C3131211,15,544116.0N_AN_A116.0
5C2171616,10,7,85561.8N_AN_A61.3
6C4161514,17,1566129.0N_AN_A128.2
7C4151413,16,977154.0N_AN_AN_A
8O10917,288N_AN_AN_AN_A
9O9815,199N_AN_AN_AN_A
10H7717N_AN_A4.79N_AN_AN_A
11H8717N_AN_A4.79N_AN_AN_A
12H4412N_AN_A6.75N_AN_AN_A
13H3311N_AN_A7.16N_AN_AN_A
14H6614N_AN_A7.02N_AN_AN_A
15H5513N_AN_A6.66N_AN_AN_A
16H2210N_AN_A5.39N_AN_AN_A
17H119N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:124.052429501
C13N14 Mass data:131.075913366
C12N15 Mass data:124.052429501
C13N15 Mass data:131.075913366

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:|cq_01454|
Comments: