(4-Bromo-2-(trifluoromethoxy)phenyl)methanol 分子構造

3D Mol Similar

(4-Bromo-2-(trifluoromethoxy)phenyl)methanol

: IUPAC名称：[4-bromo-2-(trifluoromethoxy)phenyl]methanol; CAS登録番号: 220996-81-6; 分子量：271.031

見積りを送ります

1. 名前と識別子

: 1.1 商品名; (4-Bromo-2-(trifluoromethoxy)phenyl)methanol; 1.2 同義語; (4-Bromo-2-(trifluoromethoxy)phenyl)methanol4-Bromo-2-trifluoromethoxybenzylalcohol2-trifluoroMethoxyl-4-broMobenzyl alcohol(4-Bromo-2-(trifluoromethoxy)

1.3 CAS登録番号: 220996-81-6

1.4 CID: 45789872

1.5 分子式: C8H6BrF3O2 (isomer)

1.6 Inchi: InChI=1S/C8H6BrF3O2/c9-6-2-1-5(4-13)7(3-6)14-8(10,11)12/h1-3,13H,4H2

1.7 InchiKey: CMVFMHREHCVREX-UHFFFAOYSA-N

1.8 標準的な SMILES: C1=CC(=C(C=C1Br)OC(F)(F)F)CO

1.9 異性体 SMILES: C1=CC(=C(C=C1Br)OC(F)(F)F)CO

2. 性質

2.1 密度: 1.695

2.2 沸騰点: 248°C at 760 mmHg

2.3 屈折率: 1.506

2.4 よび点: 103.8°C

2.5 PSA: 29.46000

2.6 logP: 2.84000

3. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

すべてを表示

4. NMR スペクトル

13C NMR : Predict

1H NMR : Predict

5. 計算化学データ

分子: 271.033g/mol
分子式: C₈H₆BrF₃O₂
Compound Is Canonicalized: True
XLogP3-AA: 2.9
Exact Mass: 269.95033
Monoisotopic Mass: 269.95033
Complexity: 186
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 29.5
Heavy Atom Count: 14
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBwMYAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwBACAABrASgmBIwBoAABgCAAiBCAAACCAAgIAQIiAAGCKgMNyKEMRqAcCAlwBEIuheAwCAOAgAAAIAIAAAEAAABABAAAAAAAAAAAA==

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(4-Bromo-2-(trifluoromethoxy)phenyl)methanol