(~2~H_3_)Methylbenzene
Basic information
- CAS
1124-18-1- Standard SMILES
[2H]C([2H])([2H])c1ccccc1- InChIKey
YXFVVABEGXRONW-FIBGUPNXSA-N- Molecular formula
- C7H8
- Average molar mass
- 95.16 g/mol
- Monoisotopic mass
- 95.08143049
Names & identifiers
- Preferred name
- (~2~H_3_)Methylbenzene
- IUPAC
- trideuteriomethylbenzene
- English name
- Toluene (methyl-d3)
- Molecular formula
- C7H5D3
- Molecular weight
- 95.16
Names & synonyms
1124-18-1(~2~H_3_)MethylbenzeneDTXSID60920750RefChem:1051346DTXCID301349654Toluene-d3trideuteriomethylbenzeneTOLUENE (METHYL-D3)TOLUENE-METHYL-D3Benzene, trideureromethyl-Toluene-alpha,alpha,alpha-d3Methyl-d3-benzene
Show more names
Toluene-α,α,α-d3(α,α,α-2H3)Toluene(2H3)MethylbenzeneBenzene,methyl-d3-Toluene-α, α, α-d?Toluene (methyl-D?, 98%)
Benzene, methyl-d3-trideuterotoluolC6H5CD3SCHEMBL788773SCHEMBL5374477Toluene (Methyl-D3, 98%)SCHEMBL12983588SCHEMBL12984188
Database identifiers
- CAS
1124-18-1- PubChem CID
- 101983
- DTXSID
DTXSID60920750- EC Number
- 664-088-8
- Nikkaji
- J336.914E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 42
Physicochemical properties
- Melting point
- -93 °C · -93 °C(lit.)
- Boiling point
- 110 °C · 110 °C(lit.)
- Density
- 0.895 g/mL · 0.895 g/mL at 25 °C
- refractive index
- 20 · n20/D 1.496(lit.)
- Flash point
- 40 °F · 40 °F
- InChI
- 1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3
- InChIKey
- YXFVVABEGXRONW-FIBGUPNXSA-N
- SMILES
- [2H]C([2H])([2H])c1ccccc1
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 13 · NA.13
- CAS Number Unlabeled
- 108 · 108-88-3
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 225 · H225-H304-H315-H336-H361d-H373-H412
- Precautionary statements
- 202 · P202-P210-P273-P301+P310-P303+P361+P353-P331
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P318, P319, P321, P331, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- wgk
- 1
- ridadr
- UN 1294 3/PG 2
- risk_code
- 11-38-48/20-63-65-67
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08
- hazard_code
- F,Xn
- safety_code
- 36/37-46-62
- Storage Class
- 3 - Flammable liquids
- target organs
- Central nervous system
- Hazard statements
- H225-H304-H315-H336-H361d-H373-H412
- Hazard Classifications
- Aquatic Chronic 3Asp. Tox. 1Flam. Liq. 2Repr. 2Skin Irrit. 2STOT RE 2 InhalationSTOT SE 3
- Precautionary statements
- P202-P210-P273-P301+P310-P303+P361+P353-P331
Chemistry & industry
Applications
UsesToluene-d3 is the labelled analogue of Toluene (T535870), a hydrocarbon fuel with many applications. It is also highly biotoxic, with sterilization applications to microbial cultures and the ability to lyse bacterial cells.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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