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EC number: 248-890-1 | CAS number: 28188-41-2
Density
Administrative data
Link to relevant study record(s)
- 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
- 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.
Reference
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.
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