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946-99-6 molecular structure
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methyl (2E)-3-[4-(bromomethyl)phenyl]prop-2-enoate

ChemBase ID: 67540
Molecular Formular: C11H11BrO2
Molecular Mass: 255.10784
Monoisotopic Mass: 253.99424159
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1ccc(cc1)CBr)OC
Canonical SMILES:
BrCc1ccc(cc1)/C=C/C(=O)OC
InChI:
InChI=1S/C11H11BrO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-7H,8H2,1H3/b7-6+
InChIKey:
ZSRCGGBALFGALF-VOTSOKGWSA-N

Cite this record

CBID:67540 http://www.chembase.cn/molecule-67540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E)-3-[4-(bromomethyl)phenyl]prop-2-enoate
methyl 3-[4-(bromomethyl)phenyl]prop-2-enoate
IUPAC Traditional name
methyl (2E)-3-[4-(bromomethyl)phenyl]prop-2-enoate
methyl 3-[4-(bromomethyl)phenyl]prop-2-enoate
Synonyms
Methyl 3-(4-bromomethyl)cinnamate
Methyl 3-[4-(bromomethyl)phenyl]prop-2-enoate
Methyl 3-[4-(bromomethyl)phenyl]acrylate
Methyl 4-(bromomethyl)cinnamate 96%
3-[4-(Bromomethyl)phenyl]-2-propenoic Acid Methyl Ester
p-(Bromomethyl)cinnamic Acid Methyl Ester
3-(4-Bromomethylphenyl)acrylic Acid Methyl Ester
Methyl 4-Bromomethylcinnamate
CAS Number
946-99-6
MDL Number
MFCD02684186
PubChem SID
162033275
PubChem CID
11658908

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.288051  LogD (pH = 7.4) 3.288051 
Log P 3.288051  Molar Refractivity 60.6794 cm3
Polarizability 22.807215 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
58-61°C expand Show data source
Storage Warning
Harmful/Irritant/Lachrymatory/Light Sensitive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific TRC TRC
Apollo Scientific Ltd - OR12661 external link
Predominantly trans
Toronto Research Chemicals - M294290 external link
Used in the synthesis of p-, m-, and ο-bis-(2-chloroethyl)aminomethylcinnamic acid hydrochloride and their esters as inhibitors.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • By Kamijo, T., et al.: Chem. Pharmaceut. Bull., 31, 1213 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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