2-(chloromethyl)terephthalic acid

C9H7ClO4 — CID 90704685

IUPAC2-(chloromethyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(CCl)c1
InChIInChI=1S/C9H7ClO4/c10-4-6-3-5(8(11)12)1-2-7(6)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKeyVBVCHOLUBBGXSS-UHFFFAOYSA-N
MW214.60 g/mol
LogP1.82
Rot. Bonds3

About 2-(chloromethyl)terephthalic acid

2-(chloromethyl)terephthalic acid (PubChem CID 90704685) has the molecular formula C9H7ClO4 and a molecular weight of 214.60 g/mol. Its IUPAC name is 2-(chloromethyl)terephthalic acid.

Molecular Properties

Compound Name2-(chloromethyl)terephthalic acid
PubChem CID90704685
Molecular FormulaC9H7ClO4
Molecular Weight214.60 g/mol
Exact Mass214.00
IUPAC Name2-(chloromethyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(CCl)c1
InChIInChI=1S/C9H7ClO4/c10-4-6-3-5(8(11)12)1-2-7(6)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKeyVBVCHOLUBBGXSS-UHFFFAOYSA-N
XLogP1.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.60
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(chloromethyl)benzoic acid
CID 18504952
4-bromo-3-(chloromethyl)benzoic acid
CID 69200947
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
2-hex-3-ynylterephthalic acid
CID 22140234
2-heptadecylterephthalic acid
CID 19597057
4-chloro-3-ethylbenzoic acid
CID 21412279
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386
3,4-bis(fluoromethyl)benzoic acid
CID 67445489

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)terephthalic acid?
The IUPAC name of 2-(chloromethyl)terephthalic acid (CID 90704685) is 2-(chloromethyl)terephthalic acid.
What is the SMILES notation for 2-(chloromethyl)terephthalic acid?
The canonical SMILES for 2-(chloromethyl)terephthalic acid is O=C(O)c1ccc(C(=O)O)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)terephthalic acid?
The InChIKey is VBVCHOLUBBGXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4/c10-4-6-3-5(8(11)12)1-2-7(6)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14).
What are the key properties of 2-(chloromethyl)terephthalic acid?
2-(chloromethyl)terephthalic acid has a molecular weight of 214.60 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)terephthalic acid is sourced from PubChem (CID 90704685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).