Bromo-chloromethane

ID: ALA346918

Cas Number: 74-97-5

PubChem CID: 6333

Product Number: B433517, Order Now?

Max Phase: Preclinical

Molecular Formula: CH2BrCl

Molecular Weight: 129.38

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Bromo-Chloro-Methane | Bromochloromethane|74-97-5|bromo(chloro)methane|CHLOROBROMOMETHANE|Methane, bromochloro-|Methylene chlorobromide|Chloromethyl bromide|Halon 1011|Fluorocarbon 1011|Monochloromonobromomethane|Mil-B-4394-B|Bromo-Chloro-Methane|Mono-chloro-mono-bromo-methane|NSC 7294|Methylene bromide chloride|DTXSID4021503|CHEBI:17194|NSC-7294|45WX84110G|Methylene Bromochloride|CCRIS 817|HSDB 2520|EINECS 200-826-3|UN1887|BRN 1730801|AI3-15514|UNII-45WX84110G|bromo-chloro methane|BrCH2Cl|CH2ClShow More⌵

Canonical SMILES:  ClCBr

Standard InChI:  InChI=1S/CH2BrCl/c2-1-3/h1H2

Standard InChI Key:  JPOXNPPZZKNXOV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  3  2  0  0  0  0  0  0  0  0999 V2000
    2.8875   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -4.2417    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -4.2417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA346918

   Bromochloromethane

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 129.38

Molecular Weight (Monoisotopic): 127.9028

AlogP: 1.58

#Rotatable Bonds: ┄

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: ┄

Heavy Atoms: 3

QED Weighted: 0.44

Np Likeness Score: -0.36

References

1. Benigni R, Cotta-Ramusino M, Giorgi F, Gallo G..  (1995)  Molecular similarity matrices and quantitative structure-activity relationships: a case study with methodological implications.,  38  (4): [PMID:7861411] [10.1021/jm00004a009]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays