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2417-72-3 molecular structure
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methyl 4-(bromomethyl)benzoate

ChemBase ID: 67355
Molecular Formular: C9H9BrO2
Molecular Mass: 229.07056
Monoisotopic Mass: 227.97859153
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)CBr)OC
Canonical SMILES:
BrCc1ccc(cc1)C(=O)OC
InChI:
InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3
InChIKey:
NLWBJPPMPLPZIE-UHFFFAOYSA-N

Cite this record

CBID:67355 http://www.chembase.cn/molecule-67355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(bromomethyl)benzoate
IUPAC Traditional name
methyl 4-(bromomethyl)benzoate
Synonyms
4-(Carbomethoxy)benzyl Bromide
Methyl 4-(bromomethyl)benzoate
Methyl p-(Bromomethyl)benzoate
Methyl α-bromo-p-toluate
NSC 83959
p-(Bromomethyl)benzoic Acid Methyl Ester
p-(Carbomethoxy)benzyl Bromide
p-(Methoxycarbonyl)benzyl Bromide
α-Bromo-p-toluic Acid Methyl Ester
4-(Bromomethyl)benzoic Acid Methyl Ester
4-(Bromomethyl)benzoic acid methyl ester
Methyl 4-(bromomethyl)benzoate
Methyl 4-(bromomethyl)benzoate
4-(Methoxycarbonyl)benzyl bromide
4-(溴甲 基)苯甲酸甲酯
4-(溴甲基)苯甲酸甲酯
CAS Number
2417-72-3
EC Number
000-000-0
MDL Number
MFCD00032453
Beilstein Number
1867272
PubChem SID
162033090
24861555
PubChem CID
256687

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7494602  LogD (pH = 7.4) 2.7494602 
Log P 2.7494602  Molar Refractivity 50.9337 cm3
Polarizability 19.337986 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)
Melting Point
53-58°C expand Show data source
53-58°C expand Show data source
57 - 58°C expand Show data source
57-58 °C(lit.) expand Show data source
Boiling Point
130-135 °C/2 mmHg(lit.) expand Show data source
130-135°C/2mm expand Show data source
130-135°C/2mm expand Show data source
Hydrophobicity(logP)
2.893 expand Show data source
Storage Warning
Corrosive/Harmful/Lachrymatory/Air Sensitive/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN1759 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
22-34-43 expand Show data source
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H314-H334 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
BrCH2C6H4CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 348155 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - B685260 external link
4-(Bromomethyl)benzoic Acid Methyl Ester is an ester derivative of a bromoalkylated benzoic acid. 4-(Bromomethyl)benzoic Acid Methyl Ester is used in the preparation of potential anti-HIV agents. It is also used as a catalyst for rearrangement of benzylth

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cushman, M. et al.: Bioorg. Med. Chem. Lett., 8, 833 (1998)
  • • Nagao, Y. et al.: Chem. Pharmac. Bull., 36, 509 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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