CAS 100275-94-3|6-isocyanato-2,3-dihydro-1,4-benzodioxine|6-isocyanato-2,3-dihydro-1,4-benzodioxine|2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate|2,3-Dihydro-6-isocyanato-1,4-benzodioxine|6-Isocyanato...

Molecular Formula

C₉H₇NO₃

Molecular Mass

177.15678

Exact Mass

177.04259309

InChI

InChI=1S/C9H7NO3/c11-6-10-7-1-2-8-9(5-7)13-4-3-12-8/h1-2,5H,3-4H2

InChIKey

OGVYMEFCSKVNQH-UHFFFAOYSA-N

Canonic Smiles

O=C=Nc1ccc2c(c1)OCCO2

Isomeric Smiles

N(=C=O)c1cc2c(cc1)OCCO2

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.395934

LogD (pH = 7.4)

1.395934

Log P

1.395934

Molar Refractivity

46.0874

Polarizability

16.995367

Polar Surface Area

47.89

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

2776172

IUPAC name

6-isocyanato-2,3-dihydro-1,4-benzodioxine

IUPAC Traditional name

6-isocyanato-2,3-dihydro-1,4-benzodioxine

Synonyms

2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate2,3-Dihydro-6-isocyanato-1,4-benzodioxine6-Isocyanato-1,4-benzodioxane6-异氰酸基-1,4-苯并二噁烷

CAS Number

100275-94-3

MDL Number

MFCD02677705

PubChem SID

24880480162067604

Safety Information

Storage Warning

Toxic/Harmful/Keep Cold/Store under Argon

Personal Protective Equipment

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

GHS Precautionary statements

P261-P305+P351+P338-P342+P311

Danger

H315-H319-H334-H335

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

Irritant (Xi)

36/37/38

Download link

26-36

Product Information

97%

C9H7NO3

Physical Property

249-250 °C(lit.)

n20/D 1.5730(lit.)

1.289 g/mL at 25 °C(lit.)

No Data Available

Click here to submit data

No Data Available

Click here to submit data

Sigma Aldrich

569186

Caution
Refrigerate
Packaging
1, 5 g in glass bottle

No Data Available

Click here to submit data

Academic Data

PubChem

2776172

IUPAC name

6-isocyanato-2,3-dihydro-1,4-benzodioxine

IUPAC Traditional name

6-isocyanato-2,3-dihydro-1,4-benzodioxine

Synonyms

2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate2,3-Dihydro-6-isocyanato-1,4-benzodioxine6-Isocyanato-1,4-benzodioxane6-异氰酸基-1,4-苯并二噁烷

CAS Number

MDL Number

PubChem SID

569186

Caution
Refrigerate
Packaging
1, 5 g in glass bottle

No Data Available

Click here to submit data

Safety Information

Storage Warning

Toxic/Harmful/Keep Cold/Store under Argon

Personal Protective Equipment

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

GHS Precautionary statements

P261-P305+P351+P338-P342+P311

Danger

H315-H319-H334-H335

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

Irritant (Xi)

36/37/38

Download link

26-36

Product Information

97%

C9H7NO3

Physical Property

249-250 °C(lit.)

n20/D 1.5730(lit.)

1.289 g/mL at 25 °C(lit.)

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:80484