Basic information
- CAS
24706-50-1- Standard SMILES
O=C1C=C(Nc2ccccc2)CCC1- InChIKey
IVONJXTZXFTWNA-UHFFFAOYSA-N- Molecular formula
- C12H13NO
- Average molar mass
- 187.24 g/mol
- Monoisotopic mass
- 187.09971404
Names & identifiers
- Preferred name
- 3-(Phenylamino)-2-cyclohexen-1-one
- IUPAC
- 3-anilinocyclohex-2-en-1-one
- English name
- 3-Anilinocyclohex-2-en-1-one
- Molecular formula
- C12H13NO
- Molecular weight
- 187.24
Names & synonyms
24706-50-12-Cyclohexen-1-one, 3-(phenylamino)-3-(Phenylamino)-2-cyclohexen-1-oneDTXSID80179445RefChem:1067209DTXCID101019363-anilinocyclohex-2-en-1-one3-Anilino-2-cyclohexen-1-one3-(Phenylamino)cyclohex-2-enone3-(phenylamino)cyclohex-2-en-1-one3-(Phenylamino)cyclohex-2-ene-1-oneMFCD00082654
Show more names
3-ANILINOCYCLOHEX-2-ENE-1-ONE3-ANILINO-2-CYCLOHEXEN-1-ONE 98%3-(phenylamino)-2-cyclohexen-1-on
3-Anilinocyclohex-ene-1-oneBRN 2103381NSC166087SCHEMBL20332133-Phenylamino-cyclohex-2-enoneCHEMBL4436677IVONJXTZXFTWNA-UHFFFAOYSA-N3-Phenylamino-2-cyclohexen-1-one
Database identifiers
- CAS
24706-50-1- PubChem CID
- 98795
- DTXSID
DTXSID80179445- ChEMBL
CHEMBL4436677- Nikkaji
- J765.001I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 239
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 178 · 178-182 °C
- Boiling point
- 324.9 · 324.9±42.0 °C(Predicted)
- Density
- 1.176 · 1.176±0.06 g/cm3(Predicted)
- pka
- 0.38 · 0.38±0.20(Predicted)
- form
- solid
- BRN
- 2103381 · 2103381
- InChI
- 1S/C12H13NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-3,5-6,9,13H,4,7-8H2
- InChIKey
- IVONJXTZXFTWNA-UHFFFAOYSA-N
- SMILES
- O=C1C=C(CCC1)NC2=CC=CC=C2
- CAS DataBase Reference
- 24706 · 24706-50-1(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Hazard Codes
- Xi
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- rtecs
- GW7600000
- hs_code
- 29214200
- Toxicity
- mouse,LDLo,intraperitoneal,600mg/kg (600mg/kg),Japanese Kokai Tokyo Koho Patents. Vol. #92-282314,
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers20 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
山东领海生物科技有限公司15092083467 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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