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Product No: AA6221

4-(Trifluoromethoxy)phenyl, 98%

Name: 4-(Trifluoromethoxy)phenyl
Brand: Chempure

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CAS Number

139301-27-2

Molecular Weight

205.93

Formula

C7H6BF3O3

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About this item

IUPAC name	[4-(trifluoromethoxy)phenyl]boronic acid
canonical smiles	B(C1=CC=C(C=C1)OC(F)(F)F)(O)O
inchi	InChI=1S/C7H6BF3O3/c9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h1-4,12-13H
inchi key	HUOFUOCSQCYFPW-UHFFFAOYSA-N
molecular formula	C7H6BF3O3
synonyms	139301-27-2 4-(Trifluoromethoxy)phenylboronic acid 4-Trifluoromethoxyphenylboronic acid 4-(Trifluoromethoxy)benzeneboronic Acid [4-(trifluoromethoxy)phenyl]boronic Acid

Computed Properties

Molecular Weight:	205.93 g/mol
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	2
Exact Mass:	206.0362087 g/mol
Monoisotopic Mass:	206.0362087 g/mol
Topological Polar Surface Area:	49.7 Å²
Heavy Atom Count:	14
Formal Charge:	0
Complexity:	178
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

Related Compounds

4-Methoxyphenylboronic acid

2-Methoxyphenylboronic acid

3-Methoxyphenylboronic acid

(Trifluoromethoxy)benzene

(Difluoromethoxy)benzene

4-(Trifluoromethoxy)fluorobenzene

1-Iodo-2-(trifluoromethoxy)benzene

3-(Trifluoromethoxy)fluorobenzene

2-(Trifluoromethoxy)fluorobenzene

5-Fluoro-2-methoxyphenylboronic acid

4-Fluoro-2-methoxyphenylboronic acid

3-Fluoro-4-methoxyphenylboronic acid

2-(Trifluoromethoxy)phenylboronic acid

1-Iodo-4-(trifluoromethoxy)benzene

2-Fluoro-3-methoxyphenylboronic acid

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (18.18%) Skin Irrit. 2 (90.91%) Eye Irrit. 2A (90.91%) STOT SE 3 (100%) Acute Tox. 4 (100%)
precautionary statement codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (18.18%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (90.91%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (90.91%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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About this item

Documentation

Certificate of Analysis

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	[4-(trifluoromethoxy)phenyl]boronic acid
canonical smiles	B(C1=CC=C(C=C1)OC(F)(F)F)(O)O
inchi	InChI=1S/C7H6BF3O3/c9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h1-4,12-13H
inchi key	HUOFUOCSQCYFPW-UHFFFAOYSA-N
molecular formula	C7H6BF3O3
synonyms	139301-27-2 4-(Trifluoromethoxy)phenylboronic acid 4-Trifluoromethoxyphenylboronic acid 4-(Trifluoromethoxy)benzeneboronic Acid [4-(trifluoromethoxy)phenyl]boronic Acid

Computed Properties

Molecular Weight:	205.93 g/mol
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	2
Exact Mass:	206.0362087 g/mol
Monoisotopic Mass:	206.0362087 g/mol
Topological Polar Surface Area:	49.7 Å²
Heavy Atom Count:	14
Formal Charge:	0
Complexity:	178
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

Related Compounds

4-Methoxyphenylboronic acid

2-Methoxyphenylboronic acid

3-Methoxyphenylboronic acid

(Trifluoromethoxy)benzene

(Difluoromethoxy)benzene

4-(Trifluoromethoxy)fluorobenzene

1-Iodo-2-(trifluoromethoxy)benzene

3-(Trifluoromethoxy)fluorobenzene

2-(Trifluoromethoxy)fluorobenzene

5-Fluoro-2-methoxyphenylboronic acid

4-Fluoro-2-methoxyphenylboronic acid

3-Fluoro-4-methoxyphenylboronic acid

2-(Trifluoromethoxy)phenylboronic acid

1-Iodo-4-(trifluoromethoxy)benzene

2-Fluoro-3-methoxyphenylboronic acid

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (18.18%) Skin Irrit. 2 (90.91%) Eye Irrit. 2A (90.91%) STOT SE 3 (100%) Acute Tox. 4 (100%)
precautionary statement codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (18.18%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (90.91%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (90.91%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: AA6221

4-(Trifluoromethoxy)phenyl, 98%

Product No: AA6221

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AA6221

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?