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91352-66-8 molecular structure
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4-tert-butyl-5-methoxybenzene-1,2-diol

ChemBase ID: 105211
Molecular Formular: C11H16O3
Molecular Mass: 196.24294
Monoisotopic Mass: 196.10994437
SMILES and InChIs

SMILES:
COc1cc(O)c(O)cc1C(C)(C)C
Canonical SMILES:
COc1cc(O)c(cc1C(C)(C)C)O
InChI:
InChI=1S/C11H16O3/c1-11(2,3)7-5-8(12)9(13)6-10(7)14-4/h5-6,12-13H,1-4H3
InChIKey:
QKPHPJQVAIJIOL-UHFFFAOYSA-N

Cite this record

CBID:105211 http://www.chembase.cn/molecule-105211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-tert-butyl-5-methoxybenzene-1,2-diol
IUPAC Traditional name
4-tert-butyl-5-methoxybenzene-1,2-diol
Synonyms
4-tert-Butyl-5-methoxycatechol
4-t-Butyl-5-methoxy-1,2-benzenediol
4-tert-BUTYL-5-METHOXYCATECHOL
4-叔丁基-5-甲氧基-1,2-苯二醇
4-叔丁基-5-甲氧基邻苯二酚
CAS Number
91352-66-8
MDL Number
MFCD00132976
PubChem SID
24891928
162092292
PubChem CID
354847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 354847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.671374  H Acceptors
H Donor LogD (pH = 5.5) 2.7534711 
LogD (pH = 7.4) 2.7511961  Log P 2.7535002 
Molar Refractivity 55.1489 cm3 Polarizability 21.343508 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
>98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159079 external link
Purity: >>98%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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