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71189-13-4 molecular structure
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2-bromo-1-isocyanato-4-methylbenzene

ChemBase ID: 151761
Molecular Formular: C8H6BrNO
Molecular Mass: 212.04334
Monoisotopic Mass: 210.96327582
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)Br)N=C=O
Canonical SMILES:
O=C=Nc1ccc(cc1Br)C
InChI:
InChI=1S/C8H6BrNO/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3
InChIKey:
HUSGEXYNVCQXKA-UHFFFAOYSA-N

Cite this record

CBID:151761 http://www.chembase.cn/molecule-151761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-isocyanato-4-methylbenzene
IUPAC Traditional name
2-bromo-1-isocyanato-4-methylbenzene
Synonyms
2-Bromo-4-methylphenyl isocyanate
2-溴-4-甲基异氰酸苯酯
CAS Number
71189-13-4
MDL Number
MFCD03701593
PubChem SID
162245911
24880462
PubChem CID
5159378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
569003 external link Add to cart Please log in.
Data Source Data ID
PubChem 5159378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1649754  LogD (pH = 7.4) 3.1649754 
Log P 3.1649754  Molar Refractivity 47.794 cm3
Polarizability 17.277876 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
215-216 °C(lit.) expand Show data source
Density
1.494 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5770(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
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
H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-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
96% expand Show data source
Linear Formula
CH3C6H3BrNCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 569003 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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