Home > Compound List > Compound details
2740-81-0 molecular structure
click picture or here to close

1-chloro-2-isothiocyanatobenzene

ChemBase ID: 85775
Molecular Formular: C7H4ClNS
Molecular Mass: 169.63136
Monoisotopic Mass: 168.97529781
SMILES and InChIs

SMILES:
N(=C=S)c1ccccc1Cl
Canonical SMILES:
S=C=Nc1ccccc1Cl
InChI:
InChI=1S/C7H4ClNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey:
DASSPOJBUMBXLU-UHFFFAOYSA-N

Cite this record

CBID:85775 http://www.chembase.cn/molecule-85775.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-isothiocyanatobenzene
IUPAC Traditional name
1-chloro-2-isothiocyanatobenzene
Synonyms
2-Chlorophenyl isothiocyanate
1-Chloro-2-isothiocyanatobenzene
2-Chlorophenyl isothiocyanate
2-氯苯基 硫代异氰酸酯
2-氯苯基异硫氰酸酯
CAS Number
2740-81-0
EC Number
000-000-0
MDL Number
MFCD00004801
Beilstein Number
2081473
PubChem SID
24855327
162072891
PubChem CID
123171

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 123171 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5991154  LogD (pH = 7.4) 3.5991156 
Log P 3.5991156  Molar Refractivity 47.9257 cm3
Polarizability 17.907028 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)
Boiling Point
260-262 °C(lit.) expand Show data source
260-262°C expand Show data source
260-262°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.287 expand Show data source
1.29 expand Show data source
1.299 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6608 expand Show data source
n20/D 1.6608(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
Toxic/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2810 expand Show data source
UN2922 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
20/21/22-36/37/38 expand Show data source
Safety Statements
26-27-28-36/37/39 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
ClC6H4NCS expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle