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3320-83-0 molecular structure
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1-chloro-2-isocyanatobenzene

ChemBase ID: 73932
Molecular Formular: C7H4ClNO
Molecular Mass: 153.56576
Monoisotopic Mass: 152.99814143
SMILES and InChIs

SMILES:
N(=C=O)c1c(cccc1)Cl
Canonical SMILES:
O=C=Nc1ccccc1Cl
InChI:
InChI=1S/C7H4ClNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey:
NOHQUGRVHSJYMR-UHFFFAOYSA-N

Cite this record

CBID:73932 http://www.chembase.cn/molecule-73932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-isocyanatobenzene
IUPAC Traditional name
1-chloro-2-isocyanatobenzene
Synonyms
2-Chlorophenyl isocyanate
1-Chloro-2-isocyanatobenzene
2-Chlorophenyl isocyanate 99+%
2-chlorophenyl isocyanate
O-CHLOROPHENYL ISOCYANATE
邻氯苯异氰酸酯
CAS Number
3320-83-0
EC Number
222-023-7
MDL Number
MFCD00001999
PubChem SID
162038851
24855171
PubChem CID
76833

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4868462  LogD (pH = 7.4) 2.4868462 
Log P 2.4868462  Molar Refractivity 39.9348 cm3
Polarizability 14.558768 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)
Melting Point
2-4°C expand Show data source
Boiling Point
203°C expand Show data source
83-84 °C/10 mmHg(lit.) expand Show data source
Flash Point
192.2 °F expand Show data source
88°C expand Show data source
89 °C expand Show data source
Density
1.273 expand Show data source
1.273 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5585 expand Show data source
n20/D 1.5575(lit.) expand Show data source
Storage Warning
Very Toxic/Moisture Sensitive/Store under Argon/Keep Cold expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2206 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
26-34-42/43-51/53 expand Show data source
Safety Statements
23-26-28-36/37/39-45-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H317-H330 expand Show data source
GHS Precautionary statements
P260-P280-P284-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 2206 6.1/PG 2 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H4NCO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204263 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 251941 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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