Basic information
- CAS
50743-32-3- Standard SMILES
CC(C)c1ccc2occ(C#N)c(=O)c2c1- InChIKey
IMVAJLIIWCJMJP-UHFFFAOYSA-N- Molecular formula
- C13H11NO2
- Average molar mass
- 213.23 g/mol
- Monoisotopic mass
- 213.07897859
Names & identifiers
- Preferred name
- 6-Isopropylchromone-3-carbonitrile
- IUPAC
- 4-oxo-6-propan-2-ylchromene-3-carbonitrile
- English name
- 3-Cyano-6-isopropylchromone
- Molecular formula
- C13H11NO2
- Molecular weight
- 213.23
Names & synonyms
6-Isopropylchromone-3-carbonitrileRefChem:543490807-990-050743-32-36-isopropyl-4-oxo-4h-chromene-3-carbonitrile3-Cyano-6-isopropylchromoneMFCD001919616-Isopropyl-4-oxo-4H-1-benzopyran-3-carbonitrile4-oxo-6-propan-2-ylchromene-3-carbonitrileAKOS015889666DS-3346CS-0154270
Show more names
AM-43-CYANO-6-ISOPROPYLCHROMONE 99%3-carbonitrile-6-isopropylchromone3-Cyano-6-isopropylchromone USP/EP/BP6-Isopropylchromone-3-carbonitrile >4-oxo-6-propan-2-ylchromene-3-carbonitrile4-Oxo-6-isopropyl-4H-1-benzopyran-3-carbonitrile
4H-1-Benzopyran-3-carbonitrile, 6-(1-methylethyl)-4-oxo-BCP107556-Isopropyl-4-oxo-4H-1-benzopuran-3-carbonitrileSCHEMBL8071003DTXSID10352906WLZ3530IMVAJLIIWCJMJP-UHFFFAOYSA-NAC-4712
Database identifiers
- CAS
50743-32-3- PubChem CID
- 736017
- DTXSID
DTXSID10352906
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 375
Physicochemical properties
- Melting point
- 117 to · 117.0 to 121.0 °C
- Boiling point
- 320.4 · 320.4±42.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- powder to crystal
- color
- White to Light yellow
- InChI
- InChI=1S/C13H11NO2/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-5,7-8H,1-2H3
- InChIKey
- IMVAJLIIWCJMJP-UHFFFAOYSA-N
- SMILES
- C1OC2=CC=C(C(C)C)C=C2C(=O)C=1C#N
- CAS DataBase Reference
- 50743 · 50743-32-3(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
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+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, 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
- 2932.99.7000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332-H315-H319
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
Chemistry & industry
Applications
Uses6-Isopropyl-4-oxo-4H-chromene-3-carbonitrile is a useful research chemical.
Upstream & downstream products
Downstream products
Suppliers79 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
济南中科一通化工有限公司0531-88658009 15552873609 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
山东中科泰斗化学有限公司0531-88682301 18595278760 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Syntechem Co.,Ltd[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
河南英田生物科技有限公司
Related reactions
2 records
Compound notes
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