Basic information
- CAS
33143-92-9- Standard SMILES
C#CC(C)(C)Oc1ccc(C#N)cc1- InChIKey
BJBUSSBIFHSXBR-UHFFFAOYSA-N- Molecular formula
- C12H11NO
- Average molar mass
- 185.22 g/mol
- Monoisotopic mass
- 185.08406397
Names & identifiers
- Preferred name
- 4-[(2-Methylbut-3-yn-2-yl)oxy]benzonitrile
- IUPAC
- 4-(2-methylbut-3-yn-2-yloxy)benzonitrile
- English name
- 4-[(1,1-Dimethylprop-2-ynyl)oxy]benzonitrile
- Molecular formula
- C12H11NO
- Molecular weight
- 185.22
Names & synonyms
33143-92-94-((2-Methylbut-3-yn-2-yl)oxy)benzonitrile4-[(2-Methylbut-3-yn-2-yl)oxy]benzonitrileDTXSID00381260RefChem:286333DTXCID30332285640-347-04-[(1,1-DIMETHYLPROP-2-YNYL)OXY]BENZONITRILE4-(2-methylbut-3-yn-2-yloxy)benzonitrileMFCD001742704-[(1,1-dimethyl-2-propynyl)oxy]benzonitrile4-(1,1-dimethyl-2-propynyloxy)benzonitrile
Show more names
3-(4-CYANOPHENOXY)-3-METHYLBUT-1-YNE4-((2-methyl-3-yne-2-yl)oxy)benzenitrileBenzonitrile, 4-[(1,1-dimethyl-2-propyn-1-yl)oxy]-4-[(1,1-DIMETHYLPROP-2-YNYL)OXY]BENZONITRILE(WXG02676)
AKOS 918854-[(2-Methyl-3-butyn-2-yl)oxy]benzonitrile4-[(1,1-Dimethylprop-2-yn-1-yl)oxy]benzonitrileBenzonitrile,4-[(1,1-dimethyl-2-propyn-1-yl)oxy]-SCHEMBL6948975BJBUSSBIFHSXBR-UHFFFAOYSA-NSBB0902843-(p-cyanophenoxy)-3-methybut-1-yne
Database identifiers
- CAS
33143-92-9- PubChem CID
- 2779072
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 280
Physicochemical properties
- Melting point
- 30 °C · 30 °C
- Boiling point
- 313.4 · 313.4±22.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- form
- solid
- color
- White to off-white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P301+P312-P271
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3276 · 3276
- Hazard Note
- Irritant
- HS Code
- 2926907090 · 2926907090
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+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.
Safety data
- ridadr
- 3276
- hs_code
- 2926907090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P301+P312-P271
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers14 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
郑州艾克姆化工有限公司0371-0371-55629727 13323845623 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
Related reactions
48 records
Compound notes
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