CAS 52634-59-0|1-(2-isocyanatoethyl)-4-methoxybenzene|1-(2-isocyanatoethyl)-4-methoxybenzene|1-(2-isocyanatoethyl)-4-methoxybenzene|4-Methoxyphenethyl isocyanate|异氰酸 4-甲氧基苯乙酯|2-(4-Methoxyph...

Molecular Formula

C₁₀H₁₁NO₂

Molecular Mass

177.19984

Exact Mass

177.0789786

InChI

InChI=1S/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-5H,6-7H2,1H3

InChIKey

ALSQLYQJAFUYNR-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1)CCN=C=O

Isomeric Smiles

C(=NCCc1ccc(cc1)OC)=O

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.8128436

LogD (pH = 7.4)

1.8128436

Log P

1.8128436

Molar Refractivity

49.169

Polarizability

18.786606

Polar Surface Area

38.66

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

4306512

IUPAC Traditional name

1-(2-isocyanatoethyl)-4-methoxybenzene

Synonyms

1-(2-isocyanatoethyl)-4-methoxybenzene4-Methoxyphenethyl isocyanate异氰酸 4-甲氧基苯乙酯2-(4-Methoxyphenyl)ethyl isocyanate1-(2-Isocyanatoethyl)-4-methoxybenzene

IUPAC name

1-(2-isocyanatoethyl)-4-methoxybenzene

CAS Number

52634-59-0

MDL Number

MFCD04974077

PubChem SID

24874760162089431

Physical Property

Partition Coefficient

1.35

Refractive Index

n20/D 1.5280(lit.)

Density

1.105 g/mL at 25 °C(lit.)

Boiling Point

279-280 °C(lit.)

Product Information

Purity

95+%

Linear Formula

H3COC6H4CH2CH2NCO

Safety Information

European Hazard Symbols

Harmful (Xn)

23-26-36

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

Download link

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

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

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

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

Danger

No Data Available

Click here to submit data

No Data Available

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Sigma Aldrich

571822

Packaging
1 g in glass bottle

No Data Available

Click here to submit data

Academic Data

PubChem

4306512

IUPAC Traditional name

1-(2-isocyanatoethyl)-4-methoxybenzene

Synonyms

1-(2-isocyanatoethyl)-4-methoxybenzene4-Methoxyphenethyl isocyanate异氰酸 4-甲氧基苯乙酯2-(4-Methoxyphenyl)ethyl isocyanate1-(2-Isocyanatoethyl)-4-methoxybenzene

IUPAC name

1-(2-isocyanatoethyl)-4-methoxybenzene

CAS Number

MDL Number

PubChem SID

571822

Packaging
1 g in glass bottle

No Data Available

Click here to submit data

Physical Property

Partition Coefficient

1.35

Refractive Index

n20/D 1.5280(lit.)

Density

1.105 g/mL at 25 °C(lit.)

Boiling Point

279-280 °C(lit.)

Product Information

Purity

95+%

Linear Formula

H3COC6H4CH2CH2NCO

Safety Information

European Hazard Symbols

Harmful (Xn)

23-26-36

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

Download link

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

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

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

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

Danger

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

Molecule

ID:117898