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480439-04-1 molecular structure
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4-bromo-2-(2-isocyanatoethyl)-1-methoxybenzene

ChemBase ID: 151932
Molecular Formular: C10H10BrNO2
Molecular Mass: 256.0959
Monoisotopic Mass: 254.98949057
SMILES and InChIs

SMILES:
COc1ccc(cc1CCN=C=O)Br
Canonical SMILES:
COc1ccc(cc1CCN=C=O)Br
InChI:
InChI=1S/C10H10BrNO2/c1-14-10-3-2-9(11)6-8(10)4-5-12-7-13/h2-3,6H,4-5H2,1H3
InChIKey:
IEKFZVSKEVFNQZ-UHFFFAOYSA-N

Cite this record

CBID:151932 http://www.chembase.cn/molecule-151932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-(2-isocyanatoethyl)-1-methoxybenzene
IUPAC Traditional name
4-bromo-2-(2-isocyanatoethyl)-1-methoxybenzene
Synonyms
5-Bromo-2-methoxyphenethyl isocyanate
5-溴-2-甲氧基苯乙基异氰酸酯
CAS Number
480439-04-1
MDL Number
MFCD03701580
PubChem SID
162246078
24880405
PubChem CID
4146248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
567922 external link Add to cart Please log in.
Data Source Data ID
PubChem 4146248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5815961  LogD (pH = 7.4) 2.5815961 
Log P 2.5815961  Molar Refractivity 56.7918 cm3
Polarizability 21.66666 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
280-281 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.454 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5620(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38-42 expand Show data source
Safety Statements
23-26-36 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-H317-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
Purity
97% expand Show data source
Linear Formula
CH3OC6H3(Br)(CH2CH2NCO) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 567922 external link
Caution
Refrigerate
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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