Basic information
- CAS
2150-58-5- Standard SMILES
CN(C)c1ccc(N=C2C=CC(=O)C=C2)cc1- InChIKey
LHGMHYDJNXEEFG-UHFFFAOYSA-N- Molecular formula
- C14H14N2O
- Average molar mass
- 226.27 g/mol
- Monoisotopic mass
- 226.11061307
Overview
a dye; structure in first source
Names & identifiers
- Preferred name
- 4-((4-(Dimethylamino)phenyl)imino)-2,5-cyclohexadien-1-one
- IUPAC
- 4-[4-(dimethylamino)phenyl]iminocyclohexa-2,5-dien-1-one
- English name
- PHENOL BLUE
- Molecular formula
- C14H14N2O
- Molecular weight
- 226.27
Names & synonyms
Phenol Blue2150-58-5Indoaniline, N,N-dimethyl-4-[[4-(dimethylamino)phenyl]imino]-2,5-cyclohexadien-1-oneDTXSID00622102,5-Cyclohexadien-1-one, 4-((4-(dimethylamino)phenyl)imino)-2,5-Cyclohexadien-1-one, 4-[[4-(dimethylamino)phenyl]imino]-4-((4-(Dimethylamino)phenyl)imino)-2,5-cyclohexadien-1-oneRefChem:860612DTXCID4036489N,N-Dimethylindoaniline4-[4-(dimethylamino)phenyl]iminocyclohexa-2,5-dien-1-one
Show more names
Phenolblaun,n-dimethyl-indoanilinN,N-DimethylindoanilinePhenol blueN,N-Dimethylindoaniline,78%,pract.N,N-Dimethylindoaniline, pract., 78%N,N-Dimethylindoaniline Dye content 97 %N,N-Dimethylindoaniline, ca. 92% dye content
4-(p-Dimethylaminophenyl)imino-2,5-cyclohexadiene-1-one4-((4-(Dimethylamino)phenyl)imino)cyclohexa-2,5-dienone4-{[4-(dimethylamino)phenyl]imino}cyclohexa-2,5-dien-1-oneMFCD00001620NSC-400538NSC-4024432,5-Cyclohexadien-1-one, 4-(p-dimethylaminophenyl)imino-4-((4-(Dimethylamino)phenyl)imino)cyclohexa-2,5-dien-1-one
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 354
Experimental & physicochemical properties
Chemical ClassesDyes -> Other Dyes
LogP2.02
Physical DescriptionDark brown powder; [MSDSonline]
Physicochemical properties
- Melting point
- 133 · 133-134 °C
- Boiling point
- 367.89 °C · 367.89°C (rough estimate)
- Density
- 1.0852 · 1.0852 (rough estimate)
- refractive index
- 1.6419 · 1.6419 (estimate)
- storage temp.
- room temp
- form
- powder
- pka
- 6.12 · 6.12±0.24(Predicted)
- λmax
- 608 nm · 608 nm
- Major Application
- diagnostic assay manufacturinghematologyhistology
- InChI
- 1S/C14H14N2O/c1-16(2)13-7-3-11(4-8-13)15-12-5-9-14(17)10-6-12/h3-10H,1-2H3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryA poison by the intraperitoneal route; [Sax] May cause skin irritation or allergic dermatitis; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxicology
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GU5530000
- Toxicity
- mouse,LD50,intraperitoneal,80mg/kg (80mg/kg),Journal of Medicinal Chemistry. Vol. 21, Pg. 11, 1978.
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-37/39-26
Chemistry & industry
Uses & manufacturing
UsesClassification code: drug/therapeutic agent; [ChemIDplus]
General Manufacturing Information2,5-Cyclohexadien-1-one, 4-[[4-(dimethylamino)phenyl]imino]-: ACTIVE
Applications
UsesN,N-Dimethylindoaniline is an organic dye compound. Dyes and metabolites.
Upstream & downstream products
Downstream products
Suppliers18 total
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
上海凌飞医药科技有限公司15618928656 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
北京建强伟业科技有限公司（FUSION弗珍试剂品牌）0531-88924771 15614660963 · [email protected]
上海佰安麦材料科技有限公司13656718387 · [email protected]
陕西缔都医药化工有限公司
Related reactions
2 records
Compound notes
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