2-chloro-6-(trideuteriomethyl)benzoic acid

C8H7ClO2 — CID 130431647

IUPAC2-chloro-6-(trideuteriomethyl)benzoic acid
SMILES[2H]C([2H])([2H])c1cccc(Cl)c1C(=O)O
InChIInChI=1S/C8H7ClO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)/i1D3
InChIKeyCEFMMQYDPGCYMG-FIBGUPNXSA-N
MW173.61 g/mol
LogP2.35
Rot. Bonds2

About 2-chloro-6-(trideuteriomethyl)benzoic acid

2-chloro-6-(trideuteriomethyl)benzoic acid (PubChem CID 130431647) has the molecular formula C8H7ClO2 and a molecular weight of 173.61 g/mol. Its IUPAC name is 2-chloro-6-(trideuteriomethyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(trideuteriomethyl)benzoic acid
PubChem CID130431647
Molecular FormulaC8H7ClO2
Molecular Weight173.61 g/mol
Exact Mass173.03
IUPAC Name2-chloro-6-(trideuteriomethyl)benzoic acid
SMILES[2H]C([2H])([2H])c1cccc(Cl)c1C(=O)O
InChIInChI=1S/C8H7ClO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)/i1D3
InChIKeyCEFMMQYDPGCYMG-FIBGUPNXSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.61
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

CID 11251659
CID 11251659
2-chloro-6-(2-chlorophenyl)benzoic acid
CID 53225809
acetic acid;2-amino-6-chlorobenzoic acid
CID 175066849
(2-chloro-6-methylphenyl)-phosphanylmethanone
CID 159149491
3-chlorophthalic acid;phthalic acid
CID 174649164
2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid
CID 68862706
2-chloro-6-(2-oxobutyl)benzoic acid
CID 123235479
2-chloro-6-methyl-4-phenylbenzoic acid
CID 140590152
2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
CID 159853083
2,6-dichloro-N-(2-chloro-6-methylphenyl)benzamide
CID 4548334
2-chloro-6-(hydrazinecarbonyl)benzoic acid
CID 169146533
2-chloro-6-propan-2-yloxybenzoic acid
CID 28604889

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(trideuteriomethyl)benzoic acid?
The IUPAC name of 2-chloro-6-(trideuteriomethyl)benzoic acid (CID 130431647) is 2-chloro-6-(trideuteriomethyl)benzoic acid.
What is the SMILES notation for 2-chloro-6-(trideuteriomethyl)benzoic acid?
The canonical SMILES for 2-chloro-6-(trideuteriomethyl)benzoic acid is [2H]C([2H])([2H])c1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-(trideuteriomethyl)benzoic acid?
The InChIKey is CEFMMQYDPGCYMG-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H7ClO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)/i1D3.
What are the key properties of 2-chloro-6-(trideuteriomethyl)benzoic acid?
2-chloro-6-(trideuteriomethyl)benzoic acid has a molecular weight of 173.61 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(trideuteriomethyl)benzoic acid is sourced from PubChem (CID 130431647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).