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Physical & Chemical properties

Density

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Reference
Endpoint:
density, other
Remarks:
Density
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Predicted data from ACD/Labs and Scifinder
Qualifier:
according to
Guideline:
other: as mentioned below
Principles of method if other than guideline:
ACD/I-Lab accepts smiles of test item and predicted data for density using v12.1.0.50375.
GLP compliance:
not specified
Type of method:
other: predicted data
Specific details on test material used for the study:
- Name of the test material: α-bromo-m-toluonitrile
- IUPAC name: 3-(bromomethyl)benzonitrile
- Molecular formula: C8H6BrN
- Molecular weight: 196.046 g/mol
- Smiles: N#Cc1cc(CBr)ccc1
- Inchi: 1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
- Substance type: Organic
- Physical state : Solid crystalline powder (Off white)
Key result
Type:
density
Density:
1.51 g/cm³
Remarks on result:
other: Estimated value is 1.51 ± 0.1 g/cm3
Conclusions:
The density of chemical 3-(bromomethyl)benzonitrile was estimated to be 1.51 ± 0.1 g/cm3.
Executive summary:

Based on prediction done using ACD/I-Lab 2.0 and Scifinder, the density of chemical 3-(bromomethyl)benzonitrile was estimated to be 1.51 ± 0.1 g/cm3.

Description of key information

The density of chemical 3-(bromomethyl)benzonitrile was estimated to be 1.51 ± 0.1 g/cm3.

Key value for chemical safety assessment

Relative density at 20C:
1.51

Additional information

Based on prediction done using ACD/I-Lab 2.0 and Scifinder, the density of chemical 3-(bromomethyl)benzonitrile was estimated to be 1.51 ± 0.1 g/cm3.