o-tert-Butylphenol

Compound Structure:

Synonyms:

2-(tert-butyl)phenol; 2-t-Butylphenol; Phenol, 2-(1,1-dimethylethyl)-; Phenol, o-tert-butyl-; o-t-Butylphenol; TERT-BUTYLPHENOL; 2-tert-Butyl-1-hydroxybenzene; Benzene, 1-tert-butyl-2-hydroxy-; ortho-tert-butylphenol; t-Butylphenol; tert.-butylphenol

Compound ID:

NMPC-1363

PubChem ID:

6923

Molecular Formula:

C10H14O

Canonical SMILES:

CC(C)(C)C1=CC=CC=C1O

InChIKey:

WJQOZHYUIDYNHM-UHFFFAOYSA-N

About the compound:

An antagonists for androgen receptor (AR). It is also a weak inhibitors on expression under control of the progesterone receptor (PR) and an estrogen-related receptor (ERR)gamma inverse agonists.

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]

• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

• H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	150.22 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	150.104465066 g/mol
Monoisotopic Mass	150.104465066 g/mol
Topological Polar Surface Area	20.2Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	123
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Light yellow or amber liquid; [HSDB] Colorless or yellow liquid; [MSDSonline]
Boiling Point	223 °C
Melting Point	-6.8 °C
Solubility	SOL IN ALCOHOL; VERY SOL IN ETHER; SOL IN ALKALI, CARBON TETRACHLORIDE
Vapor Pressure	0.00015 [mmHg]

Source: PubChe

Source Species:

Eichhornia crassipes

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