CAS 51163-28-1|4-chloro-2-fluoro-1-isocyanatobenzene|4-Chloro-2-fluoro-1-isocyanatobenzene|4-chloro-2-fluoro-1-isocyanatobenzene|4-Chloro-2-fluorophenyl isocyanate|4-氯-2-氟苯基异氰酸酯

Molecular Formula

C₇H₃ClFNO

Molecular Mass

171.5562232

Exact Mass

170.98871962

InChI

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

InChIKey

HHFPUBQPIUYQJW-UHFFFAOYSA-N

Canonic Smiles

O=C=Nc1ccc(cc1F)Cl

Isomeric Smiles

C(=Nc1c(cc(cc1)Cl)F)=O

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

14.33348

Polar Surface Area

29.43

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

4558203

Synonyms

4-Chloro-2-fluoro-1-isocyanatobenzene4-Chloro-2-fluorophenyl isocyanate4-氯-2-氟苯基异氰酸酯

IUPAC name

4-chloro-2-fluoro-1-isocyanatobenzene

IUPAC Traditional name

4-chloro-2-fluoro-1-isocyanatobenzene

PubChem SID

CAS Number

MDL Number

MSDS Link

TSCA Listed

false

Storage Warning

IRRITANT

European Hazard Symbols

Harmful (Xn)

Safety Statements

23-26-45

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

Risk Statements

36/37/38-42

German water hazard class

GHS Signal Word

Danger

GHS Precautionary statements

P261-P305+P351+P338-P342+P311

GHS Hazard statements

H315-H319-H334-H335

Storage Temperature

2-8°C

Personal Protective Equipment

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

Product Information

Purity

97%

Linear Formula

ClC6H3(F)NCO

Physical Property

Density

1.354 g/mL at 25 °C(lit.)

Flash Point

85 °C

185 °F

Refractive Index

n20/D 1.5400(lit.)

Boiling Point

201-202 °C(lit.)

No Data Available

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No Data Available

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Sigma Aldrich

569100

Packaging
1, 5 g in glass bottle

No Data Available

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Academic Data

PubChem

4558203

Synonyms

4-Chloro-2-fluoro-1-isocyanatobenzene4-Chloro-2-fluorophenyl isocyanate4-氯-2-氟苯基异氰酸酯

IUPAC name

4-chloro-2-fluoro-1-isocyanatobenzene

IUPAC Traditional name

4-chloro-2-fluoro-1-isocyanatobenzene

PubChem SID

CAS Number

MDL Number

569100

Packaging
1, 5 g in glass bottle

No Data Available

Click here to submit data

Safety Information

Product Information

Purity

97%

Linear Formula

ClC6H3(F)NCO

Physical Property

Density

1.354 g/mL at 25 °C(lit.)

Flash Point

85 °C

185 °F

Refractive Index

n20/D 1.5400(lit.)

Boiling Point

201-202 °C(lit.)

Molecule

ID:27598