Home > Compound List > Compound details
103-72-0 molecular structure
click picture or here to close

isothiocyanatobenzene

ChemBase ID: 85673
Molecular Formular: C7H5NS
Molecular Mass: 135.1863
Monoisotopic Mass: 135.01427017
SMILES and InChIs

SMILES:
N(=C=S)c1ccccc1
Canonical SMILES:
S=C=Nc1ccccc1
InChI:
InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKey:
QKFJKGMPGYROCL-UHFFFAOYSA-N

Cite this record

CBID:85673 http://www.chembase.cn/molecule-85673.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
isothiocyanatobenzene
IUPAC Traditional name
phenylisothiocyanate
Synonyms
PITC
Phenyl isothiocyanate
Phenyl isothiocyanate solution
Isothiocyanatobenzene
Phenyl isothiocyanate
isothiocyanatobenzene
Phenyl Mustard Oil
Thiocarbanil
异硫氰酸苯酯
异硫氰酸苯酯 溶液
CAS Number
103-72-0
EC Number
203-138-1
MDL Number
MFCD00004798
Beilstein Number
471392
Merck Index
147297
PubChem SID
162072789
24859105
24848430
24887366
24887365
PubChem CID
7673
Wikipedia Title
Phenyl_isothiocyanate

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9950695  LogD (pH = 7.4) 2.995071 
Log P 2.995071  Molar Refractivity 43.1209 cm3
Polarizability 16.062199 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
ethanol, ether expand Show data source
negligible in water expand Show data source
Apperance
Colorless liquid with a pungent odor expand Show data source
Melting Point
-21 °C expand Show data source
-21 °C(lit.) expand Show data source
-21°C expand Show data source
-21°C expand Show data source
-22 - -21°C expand Show data source
Boiling Point
218 °C(lit.) expand Show data source
220-221°C expand Show data source
221 °C expand Show data source
221°C expand Show data source
Flash Point
190.4 °F expand Show data source
24.8 °F expand Show data source
-4 °C expand Show data source
87°C(188°F) expand Show data source
88 °C expand Show data source
Density
1.1288 g/cm3 expand Show data source
1.13 g/mL at 20 °C expand Show data source
1.131 expand Show data source
1.132 g/mL at 20 °C(lit.) expand Show data source
1.14 g/ml expand Show data source
Refractive Index
1.6500 expand Show data source
n20/D 1.649 expand Show data source
n20/D 1.650 expand Show data source
n20/D 1.6515(lit.) expand Show data source
Hydrophobicity(logP)
3.305 expand Show data source
Storage Condition
2-8°C, Desiccate, Store Under Nitrogen expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
Toxic/Corrosive/Lachrymatory/Store under Argon expand Show data source
RTECS
NX9275000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
2810 expand Show data source
2927 expand Show data source
UN2927 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
11-22-36/38-42/43-50/53-65-67 expand Show data source
23/24/25-34-42/43-50/53 expand Show data source
25-34-42/43-51/53 expand Show data source
R:25-36 expand Show data source
R23/24/25 R34 R42/43 R63 expand Show data source
Safety Statements
23-26-36/37/39-45-60-61 expand Show data source
23-26-36/37/39-45-61 expand Show data source
23-26-36/37-45-61-62 expand Show data source
S:26-28-36/37/39-45-53 expand Show data source
S23 S26 S28 S36/37/39 S38 S45 expand Show data source
EU Classification
T1 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
153 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS corrosion expand Show data source
GHS flame expand Show data source
GHS health hazard expand Show data source
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
toxic, flammable expand Show data source
GHS Hazard statements
331, 311, 301, 314, 317, 334, 361 expand Show data source
H225-H302-H304-H314-H317-H334-H336-H410 expand Show data source
H300-H310-H330-H317-H334-H314-H318-H400-H410-H227 expand Show data source
H301-H314-H317-H334 expand Show data source
GHS Precautionary statements
301+310, 280, 312, 302+350, 301+330+331, 305+351+338, 310, 261, 304+341, 342+311, 280 expand Show data source
P210-P261-P273-P280-P301 + P310-P305 + P351 + P338 expand Show data source
P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A expand Show data source
P261-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 2 expand Show data source
UN 2927 6.1/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99.0% expand Show data source
≥99.5% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Concentration
~5% in heptane expand Show data source
Grade
for protein sequence analysis expand Show data source
purum expand Show data source
reagent grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Suitability
in accordance for sequence analysis test expand Show data source
Impurities
≤0.01% water expand Show data source
Type
for protein sequencing expand Show data source
Quality
ampule expand Show data source
for HPLC derivatization, the detection of alcohols and amines expand Show data source
Linear Formula
C6H5NCS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich Wikipedia Wikipedia
MP Biomedicals - 02190264 external link
1 ml = approx. 1.13 g
CAUTION: HIGHLY TOXIC!
MP Biomedicals - 05216662 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 139742 external link
Application
Derivatizing reagent for primary and secondary amines. Used in sequencing peptides by Edman degradation and in amino acid analyses by HPLC.
Packaging
100, 500 g in glass bottle
Sigma Aldrich - 78782 external link
Application
Derivatizing reagent for primary and secondary amines. Used in sequencing peptides by Edman degradation and in amino acid analyses by HPLC.
Sigma Aldrich - 78779 external link
Application
Derivatizing reagent for primary and secondary amines. Used in sequencing peptides by Edman degradation and in amino acid analyses by HPLC.
Sigma Aldrich - 317861 external link
Application
Derivatizing reagent for primary and secondary amines. Used in sequencing peptides by Edman degradation and in amino acid analyses by HPLC.
Used for derivatizing N-terminal amino acids of proteins for automated sequential analysis.1 Synthon for dithiadiazafulvalenes.2
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 78781 external link
Application
Derivatizing reagent for primary and secondary amines. Used in sequencing peptides by Edman degradation and in amino acid analyses by HPLC.
Other Notes
On-sequencer pyridylethylation of cysteine residues after protection of amino groups by reaction with phenylisothiocyanate1
Sigma Aldrich - 78780 external link
Application
Derivatizing reagent for primary and secondary amines. Used in sequencing peptides by Edman degradation and in amino acid analyses by HPLC.
Packaging
25, 100, 500 mL in glass bottle
Sigma Aldrich - 78787 external link
Packaging
Special packaging (40 ml) for direct use in common sequencers.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Derivatizing agent for amino groups. Introduced by Edman for the determination of amino acid sequence by conversion to the thiourea, acid cleavage of the peptide bond and alkaline hydrolysis of the derived thiohydantoin: Acta Chem. Scand., 4, 277 (1950); Arkiv. Kemi., 14, 291 (1959). The thiourea can also be cleaved with TFA: Nature, 227, 716 (1970), or by peracid oxidation: Chem. Ber., 89, 2288 (1956).
  • • For general reactions of isothiocyanates, see Appendix 3.
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle