[3,4-bis(chloromethyl)phenyl] carbonochloridate

C9H7Cl3O2 — CID 21386911

IUPAC[3,4-bis(chloromethyl)phenyl] carbonochloridate
SMILESO=C(Cl)Oc1ccc(CCl)c(CCl)c1
InChIInChI=1S/C9H7Cl3O2/c10-4-6-1-2-8(14-9(12)13)3-7(6)5-11/h1-3H,4-5H2
InChIKeyAVTGCDYZFCMMHC-UHFFFAOYSA-N
MW253.51 g/mol
LogP3.90
Rot. Bonds3

About [3,4-bis(chloromethyl)phenyl] carbonochloridate

[3,4-bis(chloromethyl)phenyl] carbonochloridate (PubChem CID 21386911) has the molecular formula C9H7Cl3O2 and a molecular weight of 253.51 g/mol. Its IUPAC name is [3,4-bis(chloromethyl)phenyl] carbonochloridate.

Molecular Properties

Compound Name[3,4-bis(chloromethyl)phenyl] carbonochloridate
PubChem CID21386911
Molecular FormulaC9H7Cl3O2
Molecular Weight253.51 g/mol
Exact Mass251.95
IUPAC Name[3,4-bis(chloromethyl)phenyl] carbonochloridate
SMILESO=C(Cl)Oc1ccc(CCl)c(CCl)c1
InChIInChI=1S/C9H7Cl3O2/c10-4-6-1-2-8(14-9(12)13)3-7(6)5-11/h1-3H,4-5H2
InChIKeyAVTGCDYZFCMMHC-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-carbonochloridoyloxynaphthalen-2-yl) carbonochloridate
CID 23213740
(4-carbonochloridoyl-3-hydroxyphenyl) carbonochloridate
CID 21396971
anthracen-2-yl carbonochloridate
CID 88694381
[4-(2-oxopropyl)phenyl] carbonochloridate
CID 115496228
(4-chloro-3-fluorophenyl) carbonochloridate
CID 82717639
(2-methyl-4-pyridinyl) carbonochloridate
CID 57252286
[3-(bromomethyl)phenyl] carbonochloridate
CID 21386928
1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616058
(3-iodophenyl) carbonochloridate
CID 24749160
2-(chloromethyl)-1-ethyl-4-(trifluoromethoxy)benzene
CID 170998693
[3-(chloromethyl)-1-benzofuran-6-yl] acetate
CID 59577463
(3-carbonochloridoyloxy-5-hydroxyphenyl) carbonochloridate
CID 21396999

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(chloromethyl)phenyl] carbonochloridate?
The IUPAC name of [3,4-bis(chloromethyl)phenyl] carbonochloridate (CID 21386911) is [3,4-bis(chloromethyl)phenyl] carbonochloridate.
What is the SMILES notation for [3,4-bis(chloromethyl)phenyl] carbonochloridate?
The canonical SMILES for [3,4-bis(chloromethyl)phenyl] carbonochloridate is O=C(Cl)Oc1ccc(CCl)c(CCl)c1.
What is the InChIKey of [3,4-bis(chloromethyl)phenyl] carbonochloridate?
The InChIKey is AVTGCDYZFCMMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3O2/c10-4-6-1-2-8(14-9(12)13)3-7(6)5-11/h1-3H,4-5H2.
What are the key properties of [3,4-bis(chloromethyl)phenyl] carbonochloridate?
[3,4-bis(chloromethyl)phenyl] carbonochloridate has a molecular weight of 253.51 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(chloromethyl)phenyl] carbonochloridate is sourced from PubChem (CID 21386911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).