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111128-12-2 molecular structure
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2-[4-(bromomethyl)phenyl]propanoic acid

ChemBase ID: 151350
Molecular Formular: C10H11BrO2
Molecular Mass: 243.09714
Monoisotopic Mass: 241.99424159
SMILES and InChIs

SMILES:
CC(c1ccc(cc1)CBr)C(=O)O
Canonical SMILES:
BrCc1ccc(cc1)C(C(=O)O)C
InChI:
InChI=1S/C10H11BrO2/c1-7(10(12)13)9-4-2-8(6-11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKey:
QQXBRVQJMKBAOZ-UHFFFAOYSA-N

Cite this record

CBID:151350 http://www.chembase.cn/molecule-151350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(bromomethyl)phenyl]propanoic acid
IUPAC Traditional name
2-[4-(bromomethyl)phenyl]propanoic acid
Synonyms
2-[4-(Bromomethyl)phenyl]propanoic acid
2-[4-(Bromomethyl)phenyl]propionic acid
2-((4-Bromomethyl)phenyl)propanic acid
2-对溴甲基苯基丙酸
2-[4-(溴甲基)苯基]丙酸
CAS Number
111128-12-2
MDL Number
MFCD02093445
PubChem SID
162245504
24877743
PubChem CID
2733978

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733978 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7109673  H Acceptors
H Donor LogD (pH = 5.5) 1.1385068 
LogD (pH = 7.4) -0.37430382  Log P 2.9267178 
Molar Refractivity 54.7905 cm3 Polarizability 20.94102 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white crystalline powder expand Show data source
Melting Point
126-130 °C(lit.) expand Show data source
126-130°C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
UN3261 expand Show data source
MSDS Link
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
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-27-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 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
P280-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 1759 8/PG 2 expand Show data source
Purity
96% expand Show data source
99% expand Show data source
Linear Formula
BrCH2C6H4CH(CH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 530360 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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