CAS 56651-57-1|4-甲基苄基异氰酸酯|1-(isocyanatomethyl)-4-methylbenzene|4-Methylbenzyl isocyanate|1-(isocyanatomethyl)-4-methylbenzene|1-(Isocyanatomethyl)-4-methylbenzene

Molecular Formula

C₉H₉NO

Molecular Mass

147.17386

Exact Mass

147.06841391

InChI

InChI=1S/C9H9NO/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3

InChIKey

KNYDWDHLGFMGCO-UHFFFAOYSA-N

Canonic Smiles

O=C=NCc1ccc(cc1)C

Isomeric Smiles

C(=NCc1ccc(cc1)C)=O

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.195275

LogD (pH = 7.4)

2.195275

Log P

2.195275

Molar Refractivity

42.992

Polarizability

16.26105

Polar Surface Area

29.43

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

2733388

Synonyms

4-甲基苄基异氰酸酯4-Methylbenzyl isocyanate1-(Isocyanatomethyl)-4-methylbenzene

IUPAC Traditional name

1-(isocyanatomethyl)-4-methylbenzene

IUPAC name

1-(isocyanatomethyl)-4-methylbenzene

CAS Number

MDL Number

PubChem SID

MSDS Link

Storage Warning

IRRITANT

TSCA Listed

false

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

Personal Protective Equipment

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

Safety Statements

26-36/37/39

European Hazard Symbols

Harmful (Xn)

GHS Precautionary statements

P261-P280-P305+P351+P338-P342+P311

GHS Hazard statements

H302-H312-H315-H319-H332-H334-H335

GHS Signal Word

Danger

Storage Temperature

2-8°C

German water hazard class

Risk Statements

20/21/22-36/37/38-42

Product Information

Linear Formula

CH3C6H4CH2NCO

Purity

97%

Physical Property

Boiling Point

55 °C/0.5 mmHg(lit.)

Flash Point

102 °C

215.6 °F

Refractive Index

n20/D 1.522(lit.)

Density

1.052 g/mL at 25 °C(lit.)

No Data Available

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No Data Available

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Sigma Aldrich

487422

Packaging
1, 5 g in glass bottle

No Data Available

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Academic Data

PubChem

2733388

Synonyms

4-甲基苄基异氰酸酯4-Methylbenzyl isocyanate1-(Isocyanatomethyl)-4-methylbenzene

IUPAC Traditional name

1-(isocyanatomethyl)-4-methylbenzene

IUPAC name

1-(isocyanatomethyl)-4-methylbenzene

CAS Number

56651-57-1

MDL Number

MFCD00673060

PubChem SID

24872272160999211

Safety Information

Product Information

Linear Formula

CH3C6H4CH2NCO

Purity

97%

Physical Property

Boiling Point

55 °C/0.5 mmHg(lit.)

Flash Point

102 °C

215.6 °F

Refractive Index

n20/D 1.522(lit.)

Density

1.052 g/mL at 25 °C(lit.)

Sigma Aldrich

487422

Packaging
1, 5 g in glass bottle

No Data Available

Click here to submit data

Molecule

ID:35904