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40398-03-6 molecular structure
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1-chloro-2-isocyanato-4-methylbenzene

ChemBase ID: 91338
Molecular Formular: C8H6ClNO
Molecular Mass: 167.59234
Monoisotopic Mass: 167.0137915
SMILES and InChIs

SMILES:
N(=C=O)c1c(ccc(c1)C)Cl
Canonical SMILES:
Cc1cc(N=C=O)c(cc1)Cl
InChI:
InChI=1S/C8H6ClNO/c1-6-2-3-7(9)8(4-6)10-5-11/h2-4H,1H3
InChIKey:
VLYGFJNRCFKJOB-UHFFFAOYSA-N

Cite this record

CBID:91338 http://www.chembase.cn/molecule-91338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-isocyanato-4-methylbenzene
IUPAC Traditional name
1-chloro-2-isocyanato-4-methylbenzene
Synonyms
4-Chloro-3-isocyanatotoluene
2-Chloro-5-methylphenyl isocyanate
2-Chloro-5-methylphenyl isocyanate
2-氯-5-甲基苯基异氰酸酯
CAS Number
40398-03-6
MDL Number
MFCD01863693
PubChem SID
162078042
24873597
PubChem CID
3618050

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3618050 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0002675  LogD (pH = 7.4) 3.0002675 
Log P 3.0002675  Molar Refractivity 44.976 cm3
Polarizability 16.31213 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
39-42 °C(lit.) expand Show data source
39-42°C expand Show data source
Flash Point
104 °C expand Show data source
104.4°C expand Show data source
219.2 °F expand Show data source
Storage Warning
Toxic/Moisture Sensitive/Store under Argon/Keep Cold expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2206 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
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
22-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H334-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2206 6.1/PG 3 expand Show data source
Purity
98% expand Show data source
Linear Formula
ClC6H3(CH3)NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 511986 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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