API & reference standards

Chloromethyl Isopropyl Carbonate

Chloromethyl Isopropyl Carbonate is listed in the API and reference-standard collection under CAS 35180-01-9. Its represented structure has formula C5H9ClO3 and a calculated molecular weight of 152.58 g/mol.

2D chemical structure

Chemical identity

Catalog name: Chloromethyl Isopropyl Carbonate
Common name: Chloromethyl Isopropyl Carbonate
Chemical name: Not available
CAS: 35180-01-9
SMILES: CC(C)OC(=O)OCCl
InChI: InChI=1S/C5H9ClO3/c1-4(2)9-5(7)8-3-6/h4H,3H2,1-2H3
InChIKey: JHYNXXBAHWPABC-UHFFFAOYSA-N
Associated API: tenofovir

Record ID: Af4b95dd24344

Computed properties

C5H9ClO3 Molecular formula

152.577 g/molMolecular weight

152.024 DaMonoisotopic exact mass

35.53 Å²Topological polar surface area

1.7443 Calculated LogP (Wildman–Crippen)

33.422 cm³/molMolar refractivity (Wildman–Crippen)

3 countHydrogen-bond acceptors

0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference

Descriptor	Value	Percentile
Molecular weight	152.577	6.55
Calculated LogP (Wildman–Crippen)	1.7443	37.67
Topological polar surface area	35.53	17.27
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C5H9ClO3	dimensionless
Molecular weight	152.577	g/mol
Monoisotopic exact mass	152.024	Da
Topological polar surface area	35.53	Å²
Calculated LogP (Wildman–Crippen)	1.7443	dimensionless
Molar refractivity (Wildman–Crippen)	33.422	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	2	count
Heavy atoms	9	count
Heteroatoms	4	count
Rings	0	count
Aromatic rings	0	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.8	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	58.8909	Å²
Valence electrons	54	count
Radical electrons	0	count
Bertz complexity	92.2039	index
Balaban J	3.2712	index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Chloromethyl Isopropyl Carbonate

PDE, HBEL and impurity assessment for Chloromethyl Isopropyl Carbonate

For a substance-specific assessment, request a PDE report for Chloromethyl Isopropyl Carbonate or explore HBEL derivation for Chloromethyl Isopropyl Carbonate. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Chloromethyl Isopropyl Carbonate and qualification of impurities related to Chloromethyl Isopropyl Carbonate.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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