Basic information
- CAS
1552-42-7- Standard SMILES
CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1- InChIKey
IPAJDLMMTVZVPP-UHFFFAOYSA-N- Molecular formula
- C26H29N3O2
- Average molar mass
- 415.5 g/mol
- Monoisotopic mass
- 415.22597717
Overview
Crystal violet lactone appears as blue-green crystals or pale green powder. (NTP, 1992)
Names & identifiers
- Preferred name
- Crystal Violet lactone
- IUPAC
- 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
- English name
- Crystal violet lactone
- Molecular formula
- C26H29N3O2
- Molecular weight
- 415.53
Names & synonyms
Show more names
Database identifiers
- CAS
1552-42-7- PubChem CID
- 73773
- DTXSID
DTXSID8024866- ChEMBL
CHEMBL1369406- ChEBI
CHEBI:189210- UNII
- USS7CW0676
- EC Number
- 216-293-5
- Nikkaji
- J68.910F
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 36 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 590
Experimental & physicochemical properties
Physical Description
Crystal violet lactone appears as blue-green crystals or pale green powder. (NTP, 1992)
Dry Powder
Physicochemical properties
- Melting point
- 180 · 180-183°C
- Boiling point
- 534.12 °C · 534.12°C (rough estimate)
- Density
- 1.1424 · 1.1424 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.712 · 1.7120 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder
- pka
- 4.73 · 4.73±0.24(Predicted)
- color
- White to Light yellow
- Water Solubility
- 0.1 g/100 · <0.1 g/100 mL at 22.5 ºC
- λmax
- 354 nm · 354 nm
- Major Application
- diagnostic assay manufacturinghematologyhistology
- InChI
- InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3
- InChIKey
- IPAJDLMMTVZVPP-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC(N(C)C)=C2)C(C2=CC=C(N(C)C)C=C2)(C2=CC=C(N(C)C)C=C2)O1
- LogP
- 4.95 at · 4.95 at 25℃
- CAS DataBase Reference
- 1552 · 1552-42-7(CAS DataBase Reference)
- FDA UNII
- 7 CW0676 · USS7CW0676
- EPA Substance Registry System
- Crystal violet lactone (1552-42-7)
- UNSPSC Code
- 12171500 · 12171500
- NACRES
- 47 · NA.47
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29322090 · 29322090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 49.1% (109 of 222) of reports.
Warning
H315 (45%): 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 222 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1(3H)-Isobenzofuranone, 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-
1(3H)-Isobenzofuranone, 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1(3H)-Isobenzofuranone, 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 28-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22049
1(3H)-Isobenzofuranone, 6-(dimethylamino)-3,3-bis4-(dimethylamino)phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety & protection
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29322090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
Paper Manufacturing
1(3H)-Isobenzofuranone, 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-: ACTIVE
Applications
UsesCrystal Violet lactone is an important functional dye for the production of pressure sensitive materials. It is a chemical intermediate , intermediates for thermal/carbonless Paper, used in medicine and biochemical research, a leuco dye..
General DescriptionBlue-green crystals or pale green powder.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Additional notes
DefinitionChEBI: Crystal violet lactone is a member of benzofurans.
Related reactions
Compound notes
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