CAS 69922-25-4|3-氯-2-氟苯基异氰酸酯|1-chloro-2-fluoro-3-isocyanatobenzene|1-chloro-2-fluoro-3-isocyanatobenzene|3-Chloro-2-fluorophenyl isocyanate|1-Chloro-2-fluoro-3-isocyanatobenzene

Molecular Formula

C₇H₃ClFNO

Molecular Mass

171.5562232

Exact Mass

170.98871962

InChI

InChI=1S/C7H3ClFNO/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H

InChIKey

SPMPFFGBFMAFOO-UHFFFAOYSA-N

Canonic Smiles

Fc1c(cccc1Cl)N=C=O

Isomeric Smiles

c1(c(N=C=O)cccc1Cl)F

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.629548

LogD (pH = 7.4)

2.629548

Log P

2.629548

Molar Refractivity

40.1512

Polarizability

14.357507

Polar Surface Area

29.43

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

4092624

Synonyms

3-氯-2-氟苯基异氰酸酯3-Chloro-2-fluorophenyl isocyanate1-Chloro-2-fluoro-3-isocyanatobenzene

IUPAC name

1-chloro-2-fluoro-3-isocyanatobenzene

IUPAC Traditional name

1-chloro-2-fluoro-3-isocyanatobenzene

PubChem SID

16099924224880467

CAS Number

69922-25-4

MDL Number

MFCD03701597

Storage Warning

IRRITANT

TSCA Listed

false

MSDS Link

Download link

Personal Protective Equipment

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

GHS Signal Word

Danger

GHS Hazard statements

H315-H319-H334-H335

GHS Precautionary statements

P261-P305+P351+P338-P342+P311

German water hazard class

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

Safety Statements

26-36

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

Product Information

Purity

97%

Linear Formula

ClC6H3FNCO

Physical Property

Density

1.369 g/mL at 25 °C(lit.)

Boiling Point

185-186 °C(lit.)

Refractive Index

n20/D 1.5380(lit.)

No Data Available

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No Data Available

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Sigma Aldrich

569062

Packaging
1 g in glass bottle

No Data Available

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Academic Data

PubChem

4092624

Synonyms

3-氯-2-氟苯基异氰酸酯3-Chloro-2-fluorophenyl isocyanate1-Chloro-2-fluoro-3-isocyanatobenzene

IUPAC name

1-chloro-2-fluoro-3-isocyanatobenzene

IUPAC Traditional name

1-chloro-2-fluoro-3-isocyanatobenzene

PubChem SID

16099924224880467

CAS Number

69922-25-4

MDL Number

MFCD03701597

Safety Information

Product Information

Purity

97%

Linear Formula

ClC6H3FNCO

Physical Property

Density

1.369 g/mL at 25 °C(lit.)

Boiling Point

185-186 °C(lit.)

Refractive Index

n20/D 1.5380(lit.)

Sigma Aldrich

569062

Packaging
1 g in glass bottle

No Data Available

Click here to submit data

Molecule

ID:35935