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98-28-2 molecular structure
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4-tert-butyl-2-chlorophenol

ChemBase ID: 180209
Molecular Formular: C10H13ClO
Molecular Mass: 184.66262
Monoisotopic Mass: 184.06549272
SMILES and InChIs

SMILES:
c1(cc(c(cc1)O)Cl)C(C)(C)C
Canonical SMILES:
Oc1ccc(cc1Cl)C(C)(C)C
InChI:
InChI=1S/C10H13ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
InChIKey:
PRLINSMUYJWPBL-UHFFFAOYSA-N

Cite this record

CBID:180209 http://www.chembase.cn/molecule-180209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-tert-butyl-2-chlorophenol
IUPAC Traditional name
4-(tert-butyl)-2-chlorophenol
Synonyms
2-chloro-4-tert-Butylphenol
4-tert-Butyl-2-chlorophenol
4-叔丁基-2-氯苯酚
CAS Number
98-28-2
EC Number
202-652-3
MDL Number
MFCD00019992
PubChem SID
164236119
PubChem CID
7380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.213422  H Acceptors
H Donor LogD (pH = 5.5) 3.8179476 
LogD (pH = 7.4) 3.7571404  Log P 3.8187814 
Molar Refractivity 51.5096 cm3 Polarizability 20.098341 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
tech. 90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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