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62334-11-6 molecular structure
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1-chloro-3-(2-isocyanatoethyl)benzene

ChemBase ID: 152926
Molecular Formular: C9H8ClNO
Molecular Mass: 181.61892
Monoisotopic Mass: 181.02944156
SMILES and InChIs

SMILES:
c1cc(cc(c1)Cl)CCN=C=O
Canonical SMILES:
O=C=NCCc1cccc(c1)Cl
InChI:
InChI=1S/C9H8ClNO/c10-9-3-1-2-8(6-9)4-5-11-7-12/h1-3,6H,4-5H2
InChIKey:
KHHQPDLEVHNUJG-UHFFFAOYSA-N

Cite this record

CBID:152926 http://www.chembase.cn/molecule-152926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-(2-isocyanatoethyl)benzene
IUPAC Traditional name
1-chloro-3-(2-isocyanatoethyl)benzene
Synonyms
3-Chlorophenethyl isocyanate
3-氯苯乙基异氰酸酯
CAS Number
62334-11-6
MDL Number
MFCD07369708
PubChem SID
24874761
162247068
PubChem CID
14666740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
571830 external link Add to cart Please log in.
Data Source Data ID
PubChem 14666740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5745595  LogD (pH = 7.4) 2.5745595 
Log P 2.5745595  Molar Refractivity 47.5106 cm3
Polarizability 18.147064 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)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.2400 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.539(lit.) 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
20/21/22-36/37/38-42 expand Show data source
Safety Statements
26-36/37 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
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 2206 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H8ClNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 571830 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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