CAS 169126-64-1|3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-ylboronic acid|(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid|3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-...

Molecular Formula

C₁₅H₂₃BO₂

Molecular Mass

246.15292

Exact Mass

246.17911038

InChI

InChI=1S/C15H23BO2/c1-10-8-11-12(9-13(10)16(17)18)15(4,5)7-6-14(11,2)3/h8-9,17-18H,6-7H2,1-5H3

InChIKey

CHQAGZBOYKWZNW-UHFFFAOYSA-N

Canonic Smiles

OB(c1cc2c(cc1C)C(C)(C)CCC2(C)C)O

Isomeric Smiles

B(c1cc2c(cc1C)C(CCC2(C)C)(C)C)(O)O

JChem

Acid pKa

8.8976

H Acceptors

H Donor

LogD (pH = 5.5)

4.8572273

LogD (pH = 7.4)

4.8438783

Log P

4.8574

Molar Refractivity

71.1743

Polarizability

29.159626

Polar Surface Area

40.46

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

10037535

IUPAC Traditional name

3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-ylboronic acid

IUPAC name

(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid

Synonyms

3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-ylboronic acid 95%3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalene-2-boronic acid(3,5,5,8,8-PentaMethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid3,5,5,8,8-五甲基-5,6,7,8-四氢萘-2-硼酸

MDL Number

CAS Number

PubChem SID

PubChem CID

Safety Information

Storage Warning

Irritant/Keep Cold

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

European Hazard Symbols

Irritant (Xi)

TSCA Listed

否

Risk Statements

36/37/38

Safety Statements

26-37-60

GHS Hazard statements

H315-H319-H335

GHS Precautionary statements

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Physical Property

Melting Point

198-201°C

Product Information

Purity

95%

97%

No Data Available

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No Data Available

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暂无数据

点击上传数据

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Academic Data

PubChem

10037535

IUPAC Traditional name

3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-ylboronic acid

IUPAC name

(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid

Synonyms

MDL Number

CAS Number

PubChem SID

PubChem CID

Safety Information

Storage Warning

Irritant/Keep Cold

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

European Hazard Symbols

Irritant (Xi)

TSCA Listed

否

Risk Statements

36/37/38

Safety Statements

26-37-60

GHS Hazard statements

H315-H319-H335

GHS Precautionary statements

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Physical Property

Melting Point

198-201°C

Product Information

Purity

95%

97%

No Data Available

Click here to submit data

Molecule

ID:87667