4-(Trichloromethyl)benzoic acid

HCID 287015
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Basic information

CAS
5264-40-4
Standard SMILES
O=C(O)c1ccc(C(Cl)(Cl)Cl)cc1
InChIKey
PGGOYACMHDPZQV-UHFFFAOYSA-N
Molecular formula
C8H5Cl3O2
Average molar mass
239.5 g/mol
Monoisotopic mass
237.93551244

Names & identifiers

Preferred name
4-(Trichloromethyl)benzoic acid
IUPAC
4-(trichloromethyl)benzoic acid
English name
4-(trichloroMethyl)benzoic acid
Molecular formula
C8H5Cl3O2
Molecular weight
239.48

Names & synonyms

4-(trichloromethyl)benzoic acid5264-40-44-Trichloromethyl benzoic acidJQY7944EKTp-Trichloromethylbenzoic acid4-trichloromethylbenzoic acidSCHEMBL3370870DTXSID40301785Benzoic acid, 4-(trichloromethyl)-NSC146401NSC-146401p-Toluic acid,.alpha.,.alpha.-trichloro-
Show more names
NSC 146401Carbamazepine Impurity 17Tranexamic Acid Impurity 14p-(Trichloromethyl)benzoic acid
p-Toluic acid, .alpha.,.alpha.,.alpha.-trichloro-

Database identifiers

CAS
5264-40-4
PubChem CID
287015
DTXSID
DTXSID40301785
UNII
JQY7944EKT
Nikkaji
J1.541.002G

Properties

Computed structural properties

XLogP
3.8
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
13

Physicochemical properties

Melting point
193 °C · 193 °C
Boiling point
345.6 · 345.6±42.0 °C(Predicted)
Density
1.562 · 1.562±0.06 g/cm3(Predicted)
pka
3.76 · 3.76±0.10(Predicted)
InChI
InChI=1S/C8H5Cl3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey
PGGOYACMHDPZQV-UHFFFAOYSA-N

Chemistry & industry

Suppliers9 total

武汉布林科技有限公司3456065315 13260619011 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
南京奕明医药科技有限公司19850700912; 19850700912 · [email protected]

Related reactions

3 records
New reaction record

Compound notes

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