Crystal Violet lactone (HCID 73773)

概要

Crystal violet lactone appears as blue-green crystals or pale green powder. (NTP, 1992)

名称と識別子

優先名称: Crystal Violet lactone
IUPAC: 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
現地名: クリスタルバイオレットラクトン
英語名: Crystal violet lactone
分子式: C26H29N3O2
分子量: 415.53

名称と別名

Crystal violet lactone1552-42-73,3-Bis(p-dimethylaminophenyl)-6-dimethylaminophthalideDTXSID8024866Pergascript Blue I 2RUSS7CW0676COPIKEM 1 BLUENSC-3562NSC-32991Phthalide, 6-(dimethylamino)-3,3-bis(p-(dimethylamino)phenyl)-1(3H)-Isobenzofuranone, 6-(dimethylamino)-3,3-bis(4-(dimethylamino)phenyl)-DTXCID204866

名称をさらに表示

クリスタルバイオレットラクトン6-ジメチルアミノ-3,3-ビス(4-ジメチルアミノフェニル)イソベンゾフラン-1(3H)-オン6-(ジメチルアミノ)-3,3-ビス[p-(ジメチルアミノ)フェニル]フタリド6-(ジメチルアミノ)-3,3-ビス(4-ジメチルアミノフェニル)イソベンゾフラン-1(3H)-オン3,3-ビス[4-(ジメチルアミノ)フェニル]-6-(ジメチルアミノ)イソベンゾフラン-1(3H)-オン3,3-ビス(p-ジメチルアミノフェニル)-6-ジメチルアミノフタリド6-ジメチルアミノ-3,3-ビス(p-ジメチルアミノフェニル)イソベンゾフラン-1(3H)-オン6-(ジメチルアミノ)-3,3-ビス[4-(ジメチルアミノ)フェニル]イソベンゾフラン-1(3H)-オン3,3-ビス(p-ジメチルアミノフェニル)-6-ジメチルアミノフタライド３，３ビス（ｐジメチルアミノフェニル）６ジメチルアミノフタライド6-(ジメチルアミノ)-3,3-ビス[4-(ジメチルアミノ)フェニル]-1,3-ジヒドロ-2-ベンゾフラン-1-オンCVLCopikem Iviolet lactone6-(Dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]phthalideCVILHEL70IMD50HEL-S-105

3,3-Bis(p-(dimethylamino)phenyl)-6-(dimethylamino)phthalide1(3H)-Isobenzofuranone, 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-3,3-Bis[p-(dimethylamino)phenyl]-6-(dimethylamino)phthalideRefChem:5795006-(dimethylamino)-3,3-bis(4-(dimethylamino)phenyl)-1(3H)-isobenzofuranone216-293-5NSC 329913,3-Bis(4-dimethylaminophenyl)-6-dimethylaminophthalide

データベース識別子

CAS: 1552-42-7
PubChem CID: 73773
DTXSID: DTXSID8024866
ChEMBL: CHEMBL1369406
ChEBI: CHEBI:189210
UNII: USS7CW0676
EC Number: 216-293-5
Nikkaji: J68.910F

物性

構造計算による物性

XLogP: 5.3
極性表面積: 36 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 31
形式電荷: 0
複雑度: 590

実験および物理化学的性質

Solubilityless than 1 mg/mL at 72.5 °F (NTP, 1992)

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point356 °F (NTP, 1992)

Physical Description · 2 件

Crystal violet lactone appears as blue-green crystals or pale green powder. (NTP, 1992)

Dry Powder

物理化学的性質

融点: 180 · 180-183°C
沸点: 534.12 °C · 534.12°C (rough estimate)
比重(密度): 1.1424 · 1.1424 (rough estimate)
蒸気圧: 0 Pa · 0Pa at 25℃
屈折率: 1.712 · 1.7120 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: Powder
酸解離定数(Pka): 4.73 · 4.73±0.24(Predicted)
色: White to Light yellow
水溶解度: 0.1 g/100 · <0.1 g/100 mL で 22.5 ºC
主な用途: 診断アッセイの製造血液学組織学
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 データベース: 1552 · 1552-42-7(CAS DataBase Reference)
EPAの化学物質情報: Crystal violet lactone (1552-42-7)

化学的性質

化学的特性Light yellow solid

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 4 件

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.

Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)

Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation. (NTP, 1992)

Reactive GroupAmines, Phosphines, and Pyridines

Reactivity ProfileCRYSTAL VIOLET LACTONE may be sensitive to excessive light and heat.

Air and Water ReactionsInsoluble in water.

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)

First Aid · 1 件

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 · 1 件

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) · 1 件

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)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29322090
risk_code: 36/37/38
化審法: (5)-129
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

U.S. Production2023: <50,000 lb

Industry UsesDye

General Manufacturing Information · 2 件

Paper Manufacturing

1(3H)-Isobenzofuranone, 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-: ACTIVE

応用分野

使用Crystal 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..

一般的な説明Blue-green crystals or pale green powder.