CAS 480439-26-7|1-isocyanato-4-(sec-butyl)benzene|4-仲丁基异氰酸苯酯|4-sec-Butylphenyl isocyanate|1-(butan-2-yl)-4-isocyanatobenzene|1-sec-Butyl-4-isocyanatobenzene

Molecular Formula

C₁₁H₁₃NO

Molecular Mass

175.22702

Exact Mass

175.09971404

InChI

InChI=1S/C11H13NO/c1-3-9(2)10-4-6-11(7-5-10)12-8-13/h4-7,9H,3H2,1-2H3

InChIKey

SSMJMZXHYWSCET-UHFFFAOYSA-N

Canonic Smiles

O=C=Nc1ccc(cc1)C(CC)C

Isomeric Smiles

C(=Nc1ccc(cc1)C(CC)C)=O

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.5723794

LogD (pH = 7.4)

3.5723794

Log P

3.5723794

Molar Refractivity

53.9218

Polarizability

19.92208

Polar Surface Area

29.43

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

4167303

IUPAC Traditional name

1-isocyanato-4-(sec-butyl)benzene

Synonyms

4-仲丁基异氰酸苯酯4-sec-Butylphenyl isocyanate1-sec-Butyl-4-isocyanatobenzene

IUPAC name

1-(butan-2-yl)-4-isocyanatobenzene

CAS Number

480439-26-7

MDL Number

MFCD03701601

PubChem SID

24880474160990918

TSCA Listed

false

MSDS Link

Download link

Storage Warning

IRRITANT

GHS Pictograms

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

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

GHS Hazard statements

H315-H319-H334-H335

GHS Precautionary statements

P261-P305+P351+P338-P342+P311

GHS Signal Word

Danger

German water hazard class

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

Personal Protective Equipment

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Safety Statements

26-36

Product Information

Purity

97%

Linear Formula

CH3CH2CH(CH3)C6H4NCO

Physical Property

Flash Point

79 °C

174.2 °F

Density

0.988 g/mL at 25 °C(lit.)

Boiling Point

199-200 °C(lit.)

Refractive Index

n20/D 1.5170(lit.)

No Data Available

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No Data Available

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Sigma Aldrich

569135

Packaging
5 g in glass bottle

No Data Available

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Academic Data

PubChem

4167303

IUPAC Traditional name

1-isocyanato-4-(sec-butyl)benzene

Synonyms

4-仲丁基异氰酸苯酯4-sec-Butylphenyl isocyanate1-sec-Butyl-4-isocyanatobenzene

IUPAC name

1-(butan-2-yl)-4-isocyanatobenzene

CAS Number

480439-26-7

MDL Number

MFCD03701601

PubChem SID

24880474160990918

Safety Information

Product Information

Purity

97%

Linear Formula

CH3CH2CH(CH3)C6H4NCO

Physical Property

Flash Point

79 °C

174.2 °F

Density

0.988 g/mL at 25 °C(lit.)

Boiling Point

199-200 °C(lit.)

Refractive Index

n20/D 1.5170(lit.)

Sigma Aldrich

569135

Packaging
5 g in glass bottle

No Data Available

Click here to submit data

Molecule

ID:27611