Basic information
- CAS
69088-96-6- Standard SMILES
CC(C)(O)C#Cc1cccc(N)c1- InChIKey
DQPSETABKZMTEZ-UHFFFAOYSA-N- Molecular formula
- C11H13NO
- Average molar mass
- 175.23 g/mol
- Monoisotopic mass
- 175.09971404
Names & identifiers
- Preferred name
- 3-Butyn-2-ol, 4-(3-aminophenyl)-2-methyl-
- IUPAC
- 4-(3-aminophenyl)-2-methylbut-3-yn-2-ol
- English name
- 4-(3-Aminophenyl)-2-methyl-3-butyn-2-ol
- Molecular formula
- C11H13NO
- Molecular weight
- 175.23
Names & synonyms
69088-96-64-(3-Aminophenyl)-2-methyl-3-butyn-2-ol3-Butyn-2-ol, 4-(3-aminophenyl)-2-methyl-1-(3-Aminophenyl)-3-methyl-1-butyn-3-olDTXSID6071954RefChem:499532DTXCID3046451614-923-74-(3-aminophenyl)-2-methylbut-3-yn-2-olMFCD06200785Erlotinib Impurity 402-Methyl-4-(3-aminophenyl)-3-butyn-2-ol
Show more names
M-APACBErlotinib Impurity 79Erlotinib Impurity 105Erlotinib Impurity 1424-(3-Aminophenyl)-2-methylbut-3-yn-2-o
SCHEMBL471131SCHEMBL30092382AKOS015854592AS-19753SY0536683-(3-Hydroxy-3-methylbutyn-1-yl)anilineDB-055223CS-0213047
Database identifiers
- CAS
69088-96-6- PubChem CID
- 112236
- DTXSID
DTXSID6071954- EC Number
- 614-923-7
- Nikkaji
- J441.286I
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 233
Physicochemical properties
- Melting point
- 120 °C · 120 °C
- Boiling point
- 340.2 · 340.2±27.0 °C(Predicted)
- Density
- 1.11 · 1.11
- storage temp.
- 2 · 2-8°C, protect from light
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 12.99 · 12.99±0.29(Predicted)
- color
- White to Light yellow to Light orange
- CAS DataBase Reference
- 69088 · 69088-96-6(CAS DataBase Reference)
- EPA Substance Registry System
- 3 · 3-Butyn-2-ol, 4-(3-aminophenyl)-2-methyl- (69088-96-6)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Risk Statements
- 36 · 36/37/38
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2922.29.8190
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Butyn-2-ol, 4-(3-aminophenyl)-2-methyl-: INACTIVE
Applications
Uses4-(3-Aminophenyl)-2-methyl-3-butyn-2-ol is used as a reactant in the cross-coupling reaction of aromatics and heteroaromatics with alkynes.
Suppliers82 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
15 records
Compound notes
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