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64695-84-7 molecular structure
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2-bromo-4,5-difluorobenzoic acid

ChemBase ID: 13704
Molecular Formular: C7H3BrF2O2
Molecular Mass: 236.9983264
Monoisotopic Mass: 235.92844778
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)C(=O)O)Br)F)F
Canonical SMILES:
OC(=O)c1cc(F)c(cc1Br)F
InChI:
InChI=1S/C7H3BrF2O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey:
DGCBGBZYTNTZJH-UHFFFAOYSA-N

Cite this record

CBID:13704 http://www.chembase.cn/molecule-13704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4,5-difluorobenzoic acid
IUPAC Traditional name
2-bromo-4,5-difluorobenzoic acid
Synonyms
2-Bromo-4,5-difluorobenzoic acid
2-Bromo-4,5-difluorobenzoic acid
2-溴-4,5-二氟苯甲酸
CAS Number
64695-84-7
MDL Number
MFCD04973422
PubChem SID
160977011
24882988
PubChem CID
2782789

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1045814  H Acceptors
H Donor LogD (pH = 5.5) 0.31860182 
LogD (pH = 7.4) -0.77579355  Log P 2.6849852 
Molar Refractivity 41.3698 cm3 Polarizability 15.445556 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
118 - 122°C expand Show data source
118-122 °C(lit.) expand Show data source
118-122°C expand Show data source
118-122°C expand Show data source
Hydrophobicity(logP)
2.413 expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H301-H319 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H3BrF2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638900 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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