Basic information
- CAS
860612-51-7- Standard SMILES
Cc1n[nH]c(=O)n1-c1ccc(Br)cc1- InChIKey
XLXZEMLCFRJAED-UHFFFAOYSA-N- Molecular formula
- C9H8BrN3O
- Average molar mass
- 254.08 g/mol
Names & identifiers
- Preferred name
- 4-(4-bromophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
- IUPAC
- 4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one
- English name
- 4-(4-Bromophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- Molecular formula
- C9H8BrN3O
- Molecular weight
- 254.08
Names & synonyms
860612-51-74-(4-bromophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-oneRefChem:513947981-461-34-(4-bromophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-oneMFCD038483994-(4-Bromophenyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one4-(4-bromophenyl)-5-methyl-2H-1,2,4-triazol-3-oneSCHEMBL763265XLXZEMLCFRJAED-UHFFFAOYSA-NAKOS000376052
Show more names
4-(4-bromophenyl)-5-methyl-2,4-dihydr-3H-1,2,4-triazol-3-one3H-1,2,4-Triazol-3-one, 4-(4-bromophenyl)-2,4-dihydro-5-methyl-
SY398714DB-166370H36861F556688SR-0100030683310W-0867SR-01000306833-14-(4-Bromophenyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
Database identifiers
- CAS
860612-51-7- PubChem CID
- 1487791
- EC Number
- 981-461-3
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 44.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 271
Physicochemical properties
- Density
- 1.69 · 1.69±0.1 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 6.03 · 6.03±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C9H8BrN3O/c1-6-11-12-9(14)13(6)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,14)
- InChIKey
- XLXZEMLCFRJAED-UHFFFAOYSA-N
- SMILES
- N1=C(C)N(C2=CC=C(Br)C=C2)C(=O)N1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers18 total
宁波振岳医药科技有限公司19817745290 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
泰州市众致生物科技有限公司[email protected] 15066129350 · [email protected]
上海敏寒医药科技有限公司17612188245 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
杭州凯邦生物科技有限公司0571-88937695 88937835 13606537248 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
上海兰科化学有限公司021-61916491 15921747686 · [email protected]
上海玉函化工有限公司021-61469567 13774476675 · [email protected]
苏州越恒医药科技有限公司15962211760 · [email protected]
安徽敬同药业股份有限公司13675155016 · [email protected]
天津启格科技有限公司13012205621 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +8619957148339 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
都创（上海）医药科技股份有限公司021-58099077-8041 18601625411 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
2 records
Compound notes
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