기본 정보
- 표준 SMILES
CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1- InChIKey
IPAJDLMMTVZVPP-UHFFFAOYSA-N- 분자식
- C26H29N3O2
- 평균 분자량
- 415.5 g/mol
- 단동위원소 질량
- 415.22597717
개요
Crystal violet lactone appears as blue-green crystals or pale green powder. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Crystal Violet lactone
- IUPAC
- 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
- 영어명
- Crystal violet lactone
- 분자식
- C26H29N3O2
- 분자량
- 415.53
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1552-42-7- PubChem CID
- 73773
- DTXSID
DTXSID8024866- ChEMBL
CHEMBL1369406- ChEBI
CHEBI:189210- UNII
- USS7CW0676
- EC Number
- 216-293-5
- Nikkaji
- J68.910F
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 36 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 590
실험 및 물리화학적 성질
Physical Description
Crystal violet lactone appears as blue-green crystals or pale green powder. (NTP, 1992)
Dry Powder
물리화학적 성질
- 녹는점
- 180 · 180-183°C
- 끓는 점
- 534.12 °C · 534.12°C (rough estimate)
- 밀도
- 1.1424 · 1.1424 (rough estimate)
- 증기압
- 0 Pa · 0Pa at 25℃
- 굴절률
- 1.712 · 1.7120 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 4.73 · 4.73±0.24(Predicted)
- 색상
- 흰색에서 밝은 노란색
- 수용성
- 22.5 · 22.5&C에서 <0.1g/100mL
- 주요 응용
- 진단 검사 제조혈액학조직학
- 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℃
- EPA
- Crystal violet lactone (1552-42-7)
화학적 성질
Light yellow solid
안전 및 규제
GHS 분류
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.
유해성 정보
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.
안전 및 보호
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)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29322090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- 기존화학 물질
- KE-11133
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information
Paper Manufacturing
1(3H)-Isobenzofuranone, 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-: ACTIVE
응용 분야
용도Crystal 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..
일반 설명Blue-green crystals or pale green powder.
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