Basic information
- CAS
3638-98-0- Standard SMILES
N#Cc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl- InChIKey
LBLQEGBXQYLSEP-UHFFFAOYSA-N- Molecular formula
- C9Cl3N3
- Average molar mass
- 256.5 g/mol
- Monoisotopic mass
- 254.91578
Names & identifiers
- Preferred name
- 1,3,5-Benzenetricarbonitrile, 2,4,6-trichloro-
- IUPAC
- 2,4,6-trichlorobenzene-1,3,5-tricarbonitrile
- English name
- 2,4,6-Trichlorobenzene-1,3,5-tricarbonitrile
- Molecular formula
- C9Cl3N3
- Molecular weight
- 256.48
Names & synonyms
1,3,5-Benzenetricarbonitrile, 2,4,6-trichloro-Trichlorotrimesonitrile2,4,6-TrichlorotrimesonitrileBRN 23812492,4,6-Trichloro-1,3,5-benzenetricarbonitrileDTXSID50189910RefChem:217141DTXCID101124012,4,6-trichlorobenzene-1,3,5-tricarbonitrile3638-98-01,3,5-trichlorotricyanobenzeneCHEMBL3248185
Show more names
?1,3,5-Trichlor-2,4,6-tricyan-benzol2,4,6-Trichlor-1,3,5-benzoltricarbonitrile
SCHEMBL1132270610.14272/LBLQEGBXQYLSEP-UHFFFAOYSA-N.1doi:10.14272/LBLQEGBXQYLSEP-UHFFFAOYSA-N.17232-91-9
Database identifiers
- CAS
3638-98-0- PubChem CID
- 199025
- DTXSID
DTXSID50189910- ChEMBL
CHEMBL3248185- Nikkaji
- J41.326G
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 71.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 315
Physicochemical properties
- Melting point
- 324 °C · 324 °C
- Boiling point
- 372.4 · 372.4±37.0 °C(Predicted)
- Density
- 1.67 · 1.67±0.1 g/cm3(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H331
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
- Toxicity
- 50 · mouse,LD50,oral,24mg/kg (24mg/kg),Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- mouse,LD50,oral,24mg/kg (24mg/kg),Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978.
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H311-H331
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers6 total
环生美森医药技术（山东）有限公司0531-88762217 18301471076 · [email protected]
河南东元化工科技有限公司16696119288 · [email protected]
河南威梯希化工科技有限公司0371-53732842 13383863444 · [email protected]
河南普赛化工产品有限公司0371-60919097 15378766539 · [email protected]
JACS-郑州杰克斯化工产品有限公司0371-86259281 13223061139 · [email protected]
郑州浩创新材料有限公司19139721821; 19139721821 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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