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76-03-9 molecular structure
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trichloroacetic acid

ChemBase ID: 92076
Molecular Formular: C2HCl3O2
Molecular Mass: 163.38714
Monoisotopic Mass: 161.90421231
SMILES and InChIs

SMILES:
OC(=O)C(Cl)(Cl)Cl
Canonical SMILES:
OC(=O)C(Cl)(Cl)Cl
InChI:
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
InChIKey:
YNJBWRMUSHSURL-UHFFFAOYSA-N

Cite this record

CBID:92076 http://www.chembase.cn/molecule-92076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trichloroacetic acid
IUPAC Traditional name
trichloroacetic acid
Synonyms
2,2,2-trichloroacetic acid
Deblock trichloroacetic acid solution
TCA Deblock
Trichloroacetic acid, ACS
TCA
Trichloroacetic acid 99%
Trichloroacetic acid solution
Deblock trichloroacetic acid solution
Trichloroethanoic Acid
Aceto-caustin
Acide trichloracetique
Acido tricloroacetico
Dow sodium inhibited
Konesta
Trichloressigsaeure
Varitox
TRICHLOROACETIC ACID, ACS
TRICHLOROACETIC ACID
TRICHLOROACETIC ACID 0.60 N SOLUTION
TRICHLOROACETIC ACID, 0.38 N SOLUTION
TRICHLOROACETIC ACID 0.18 N SOLUTION
TRICHLOROACETIC ACID 0.73 N SOLUTION
TRICHLOROACETIC ACID, 0.49 N SOLUTION
TRICHLOROACETIC ACID 6.1 N SOLUTION
Trichloroacetic acid
脱保护三氯乙酸溶液
TCA 脱保护溶液
三氯乙酸, ACS
三氯乙酸 溶液
脱保护三氯乙酸溶液
三氯乙酸
CAS Number
76-03-9
EC Number
200-927-2
MDL Number
MFCD00004177
Beilstein Number
970119
Merck Index
149627
PubChem SID
24900233
24900550
24899909
24856470
24860472
162078774
24867684
24862859
24858446
24899186
24899882
24900586
24874249
24900373
24889459
24889460
PubChem CID
6421
CHEMBL
14053
KEGG ID
C11150
Wikipedia Title
Trichloroacetic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7156028  H Acceptors
H Donor LogD (pH = 5.5) -1.8084882 
LogD (pH = 7.4) -1.9973965  Log P 1.5290427 
Molar Refractivity 28.1583 cm3 Polarizability 10.98023 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)
Solubility
H2O: soluble0.5 M at 20 °C, clear, colorless expand Show data source
Soluble in 0.1 parts in water expand Show data source
Apperance
Crystalline expand Show data source
White solid expand Show data source
Melting Point
52-58°C expand Show data source
54-58 °C(lit.) expand Show data source
54-58°C expand Show data source
57 - 58°C expand Show data source
ca. 56 °C expand Show data source
Boiling Point
196 - °C expand Show data source
196 °C(lit.) expand Show data source
196°C expand Show data source
196°C expand Show data source
197 °C at 1013 hPa expand Show data source
39.8-40 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>113°C expand Show data source
>235.4 °F expand Show data source
100 °C expand Show data source
110 °C expand Show data source
212 °F expand Show data source
230 °F expand Show data source
Density
1.327 g/mL at 25 °C(lit.) expand Show data source
1.332 g/mL at 20 °C expand Show data source
1.61 g/cm3 expand Show data source