3,6-Dichlorophthalic acid

HCID 85292CAS 16110-99-9
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)c1c(Cl)ccc(Cl)c1C(=O)O
InChIKey
FLKHCKPUJWBHCW-UHFFFAOYSA-N
Molecular formula
C8H4Cl2O4
Average molar mass
235.02 g/mol
Monoisotopic mass
233.94866397

Names & identifiers

Preferred name
3,6-Dichlorophthalic acid
IUPAC
3,6-dichlorophthalic acid
English name
3,6-Dichlorophthalic acid
Molecular formula
C8H4Cl2O4
Molecular weight
235.02

Names & synonyms

3,6-dichlorophthalic acid16110-99-91,2-benzenedicarboxylic acid, 3,6-dichloro-DTXSID00167066RefChem:91739DTXCID6089557InChI=1/C8H4Cl2O4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,(H,11,12)(H,13,14MFCD20265712C8H4Cl2O43,6-dichlorobenzene-1,2-dicarboxylic acid3,6-dichlorophthalicacidSCHEMBL486824
Show more names
AKOS022659220SY232953DB-261982F12440

Database identifiers

CAS
16110-99-9
PubChem CID
85292
DTXSID
DTXSID00167066
Nikkaji
J104.276I

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
74.6 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
14

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point
191 °C · 191 °C
Boiling point
394.2 · 394.2±42.0 °C(Predicted)
Density
1.698 · 1.698±0.06 g/cm3(Predicted)
pka
1 · pK1:1.46 (25°C)

Chemistry & industry

Upstream & downstream products

Downstream products

Suppliers6 total

韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]

Related reactions

3 records
New reaction record

Linked notes

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