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41195-90-8 molecular structure
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1,2-dichloro-3-isocyanatobenzene

ChemBase ID: 85853
Molecular Formular: C7H3Cl2NO
Molecular Mass: 188.01082
Monoisotopic Mass: 186.95916908
SMILES and InChIs

SMILES:
N(=C=O)c1c(c(ccc1)Cl)Cl
Canonical SMILES:
Clc1c(cccc1Cl)N=C=O
InChI:
InChI=1S/C7H3Cl2NO/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H
InChIKey:
FYWJWWMKCARWQG-UHFFFAOYSA-N

Cite this record

CBID:85853 http://www.chembase.cn/molecule-85853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dichloro-3-isocyanatobenzene
IUPAC Traditional name
1,2-dichloro-3-isocyanatobenzene
Synonyms
2,3-Dichlorophenyl isocyanate
2,3-dichlorophenyl isocyanate
2,3-二氯苯异氰酸酯
2,3-二氯苯基 异氰酸酯
CAS Number
41195-90-8
EC Number
255-253-1
MDL Number
MFCD00002000
Beilstein Number
4669222
PubChem SID
162072969
24855084
PubChem CID
33050

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 33050 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.090891  LogD (pH = 7.4) 3.090891 
Log P 3.090891  Molar Refractivity 44.7396 cm3
Polarizability 16.533077 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
58°C/1mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.424 expand Show data source
1.424 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5784 expand Show data source
n20/D 1.578(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2250 expand Show data source
UN2206 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
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
23/24/25-36/37/38 expand Show data source
23/25-36/37/38-42 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
23-26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H330-H315-H319-H335-H334 expand Show data source
H301-H311-H315-H319-H331-H335 expand Show data source
GHS Precautionary statements
P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A expand Show data source
P261-P280-P301 + P310-P305 + P351 + P338-P311 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 2250 6.1/PG 2 expand Show data source
Purity
97% expand Show data source
Linear Formula
Cl2C6H3NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 250953 external link
Other Notes
Cloudiness and/or formation of slight precipitate is unavoidable and should not affect use.
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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