CAS 35923-79-6|1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene|1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene|2,3,4,5,6-Pentafluorophenyl isothiocyanate|Pentafluorophenyl isothiocyanate 98%|Pentafluoro...

Molecular Formula

C₇F₅NS

Molecular Mass

225.138616

Exact Mass

224.96716111

InChI

InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10

InChIKey

NGNKMRBGZPDABE-UHFFFAOYSA-N

Canonic Smiles

S=C=Nc1c(F)c(F)c(c(c1F)F)F

Isomeric Smiles

c1(c(c(c(c(c1F)N=C=S)F)F)F)F

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.7085807

LogD (pH = 7.4)

3.7085807

Log P

3.7085807

Molar Refractivity

44.2029

Polarizability

15.047848

Polar Surface Area

12.36

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

123452

IUPAC Traditional name

1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene

IUPAC name

1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene

Synonyms

2,3,4,5,6-Pentafluorophenyl isothiocyanatePentafluorophenyl isothiocyanate 98%Pentafluorophenyl isothiocyanate五氟苯基硫代异氰酸酯

CAS Number

MDL Number

PubChem SID

Beilstein Number

MSDS Link

Storage Warning

MOISTURE SENSITIVE, STENCH

Corrosive/Toxic/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold

Moisture Sensitive

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

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

P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

2206

UN2922

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

20/21/22-34

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

UN 2206 6.1/PG 3

23-26-36/37-45

26-36/37/39-45

H302-H312-H315-H317-H319-H332-H334-H335

H331-H302-H312-H314-H318

Physical Property

Product Information

98%

≥97.0% (GC)

96%

C7F5NS

No Data Available

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No Data Available

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Sigma Aldrich

76755

Packaging
1, 5 mL in glass bottle

No Data Available

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Academic Data

PubChem

123452

IUPAC Traditional name

1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene

IUPAC name

1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene

Synonyms

2,3,4,5,6-Pentafluorophenyl isothiocyanatePentafluorophenyl isothiocyanate 98%Pentafluorophenyl isothiocyanate五氟苯基硫代异氰酸酯

CAS Number

MDL Number

PubChem SID

Beilstein Number

76755

Packaging
1, 5 mL in glass bottle

No Data Available

Click here to submit data

Safety Information

Physical Property

Product Information

98%

≥97.0% (GC)

96%

C7F5NS

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

Acute toxicity (oral, dermal, inhalation), categories 1,2,3

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

Corrosive (C)

Molecule

ID:71235