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6232-88-8 molecular structure
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4-(bromomethyl)benzoic acid

ChemBase ID: 10669
Molecular Formular: C8H7BrO2
Molecular Mass: 215.04398
Monoisotopic Mass: 213.96294146
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)O)CBr
Canonical SMILES:
BrCc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKey:
CQQSQBRPAJSTFB-UHFFFAOYSA-N

Cite this record

CBID:10669 http://www.chembase.cn/molecule-10669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(bromomethyl)benzoic acid
IUPAC Traditional name
4-(bromomethyl)benzoic acid
Synonyms
α-Bromo-p-toluic acid
4-(Bromomethyl)benzoic acid
alpha-Bromo-p-toluic acid
4-(Bromomethyl)benzoic acid
P-(BROMOETHYL)BENZOIC ACID
4-Carboxybenzyl bromide
4-Carboxybenzyl bromide
α-溴对甲苯酸
4-(溴甲基)苯甲酸
CAS Number
6232-88-8
EC Number
228-343-3
MDL Number
MFCD00002567
Beilstein Number
1862870
PubChem SID
24850675
160973976
24849820
PubChem CID
22599

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0661263  H Acceptors
H Donor LogD (pH = 5.5) 0.9574584 
LogD (pH = 7.4) -0.7163565  Log P 2.4035661 
Molar Refractivity 46.1646 cm3 Polarizability 17.304667 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)
Melting Point
223-227°C expand Show data source
223-227°C expand Show data source
224-229 °C expand Show data source
224-229 °C(lit.) expand Show data source
224-229°C expand Show data source
228 - 232°C expand Show data source
Hydrophobicity(logP)
2.667 expand Show data source
Storage Warning
Irritant expand Show data source
LACHRYMATOR, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3261 expand Show data source
MSDS Link
Download expand Show data source
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
II expand Show data source
Risk Statements
34 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 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
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (T) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
BrCH2C6H4CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213800 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 159549 external link
Packaging
5, 10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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