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1074-85-7 molecular structure
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1H-indol-4-ylmethanol

ChemBase ID: 74780
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
[nH]1ccc2c(cccc12)CO
Canonical SMILES:
OCc1cccc2c1cc[nH]2
InChI:
InChI=1S/C9H9NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-5,10-11H,6H2
InChIKey:
BVSGXWCTWBZFEV-UHFFFAOYSA-N

Cite this record

CBID:74780 http://www.chembase.cn/molecule-74780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-indol-4-ylmethanol
(1H-indol-4-yl)methanol
IUPAC Traditional name
1H-indol-4-ylmethanol
Synonyms
1H-Indol-4-ylmethanol
4-(Hydroxymethyl)-1H-indole
1H-indol-4-ylmethanol
INDOLE-4-METHANOL
CAS Number
1074-85-7
MDL Number
MFCD01632220
PubChem SID
162039698
PubChem CID
2773457

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.086152  H Acceptors
H Donor LogD (pH = 5.5) 1.304658 
LogD (pH = 7.4) 1.304658  Log P 1.304658 
Molar Refractivity 43.9604 cm3 Polarizability 18.034702 Å3
Polar Surface Area 36.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46-50°C expand Show data source
66 - 68°C expand Show data source
Hydrophobicity(logP)
1.094 expand Show data source
Storage Warning
Harmful expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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