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7693-44-9 molecular structure
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4-bromophenyl chloroformate

ChemBase ID: 145440
Molecular Formular: C7H4BrClO2
Molecular Mass: 235.46246
Monoisotopic Mass: 233.90831905
SMILES and InChIs

SMILES:
c1cc(ccc1OC(=O)Cl)Br
Canonical SMILES:
ClC(=O)Oc1ccc(cc1)Br
InChI:
InChI=1S/C7H4BrClO2/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H
InChIKey:
IKMNJYGTSSQNSE-UHFFFAOYSA-N

Cite this record

CBID:145440 http://www.chembase.cn/molecule-145440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromophenyl chloroformate
IUPAC Traditional name
4-bromophenyl chloroformate
Synonyms
4-Bromophenyl chloroformate
对溴氯甲酸苯酯
CAS Number
7693-44-9
MDL Number
MFCD00013256
PubChem SID
24859741
162239646
PubChem CID
5237736

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
328707 external link Add to cart Please log in.
Data Source Data ID
PubChem 5237736 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.355986  LogD (pH = 7.4) 3.355986 
Log P 3.355986  Molar Refractivity 45.5262 cm3
Polarizability 17.821424 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
118 °C/12 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.648 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5575(lit.) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
3277 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
2 expand Show data source
Risk Statements
23/24/25-34 expand Show data source
Safety Statements
26-27-28-36/37/39-45 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
H301-H311-H314-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-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 3277 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
96% expand Show data source
Linear Formula
ClCO2C6H4Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 328707 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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