1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol

C10H12BrClO2 — CID 171863101

IUPAC1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1cccc(CBr)c1
InChIInChI=1S/C10H12BrClO2/c11-5-7-2-1-3-8(4-7)10(14)9(13)6-12/h1-4,9-10,13-14H,5-6H2
InChIKeyNQSZADXAYLQSLM-UHFFFAOYSA-N
MW279.56 g/mol
LogP2.21
Rot. Bonds4

About 1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol

1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol (PubChem CID 171863101) has the molecular formula C10H12BrClO2 and a molecular weight of 279.56 g/mol. Its IUPAC name is 1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol
PubChem CID171863101
Molecular FormulaC10H12BrClO2
Molecular Weight279.56 g/mol
Exact Mass277.97
IUPAC Name1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1cccc(CBr)c1
InChIInChI=1S/C10H12BrClO2/c11-5-7-2-1-3-8(4-7)10(14)9(13)6-12/h1-4,9-10,13-14H,5-6H2
InChIKeyNQSZADXAYLQSLM-UHFFFAOYSA-N
XLogP2.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 52.21
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

3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol
CID 171862449
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol
CID 171891534
N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171884117
3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol
CID 171862083
1-(3-anilinophenyl)-3-chloropropane-1,2-diol
CID 171863014
3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide
CID 171862462
3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171862621
4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898699
1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171889742
3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide
CID 171862004
1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol
CID 170817395

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol?
The IUPAC name of 1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol (CID 171863101) is 1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol?
The canonical SMILES for 1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol is OC(CCl)C(O)c1cccc(CBr)c1.
What is the InChIKey of 1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol?
The InChIKey is NQSZADXAYLQSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO2/c11-5-7-2-1-3-8(4-7)10(14)9(13)6-12/h1-4,9-10,13-14H,5-6H2.
What are the key properties of 1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol?
1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol has a molecular weight of 279.56 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol is sourced from PubChem (CID 171863101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).