Basic information
- CAS
127988-21-0- Standard SMILES
Nc1ccccc1Cn1cncn1- InChIKey
CBGQHZNXHUCAGE-UHFFFAOYSA-N- Molecular formula
- C9H10N4
- Average molar mass
- 174.2 g/mol
- Monoisotopic mass
- 174.09054634
Names & identifiers
- Preferred name
- 2-[(1H-1,2,4-triazol-1-yl)methyl]aniline
- IUPAC
- 2-(1,2,4-triazol-1-ylmethyl)aniline
- English name
- 2-(1H-1,2,4-Triazol-1-ylmethyl)aniline
- Molecular formula
- C9H10N4
- Molecular weight
- 174.2
Names & synonyms
2-[(1H-1,2,4-triazol-1-yl)methyl]aniline2-((1H-1,2,4-triazol-1-yl)methyl)anilineRefChem:447433875-071-1127988-21-02-[(1,2,4-Triazol-1-yl)methyl]aniline2-(1H-1,2,4-triazol-1-ylmethyl)aniline2-(1,2,4-triazol-1-ylmethyl)anilineMFCD09025845Benzenamine, 2-(1H-1,2,4-triazol-1-ylmethyl)-SCHEMBL19566595DTXSID70424310
Show more names
CFA98821AC3647SBB088930AKOS0001542022-(1,2,4-triazolylmethyl)phenylamineMS-22429SY028816DB-226889
Database identifiers
- CAS
127988-21-0- PubChem CID
- 6482003
- DTXSID
DTXSID70424310- EC Number
- 875-071-1
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 56.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Melting point
- 62 · 62-63 °C(Solv: ethyl ether (60-29-7))
- Boiling point
- 402.5 · 402.5±47.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 3.51 · 3.51±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H312-H335-H319-H302-H332
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
- HS Code
- 2933998090 · 2933998090
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
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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H312-H335-H319-H302-H332
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
Chemistry & industry
Suppliers5 total
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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