2-(5-클로로-2H-벤조트리아졸-2-일)-6-(1,1-디메틸에틸)-4-메틸 페놀

Tinuvin

HCID 62531CAS 3896-11-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIKey: OCWYEMOEOGEQAN-UHFFFAOYSA-N
분자식: C17H18ClN3O
평균 분자량: 315.8 g/mol
단동위원소 질량: 315.11383988

개요

Bumetrizole is a small molecule drug. Bumetrizole has a monoisotopic molecular weight of 315.11 Da.

이름 및 식별자

우선 이름: Tinuvin
IUPAC: 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol
현지명: 2-(5-클로로-2H-벤조트리아졸-2-일)-6-(1,1-디메틸에틸)-4-메틸 페놀
영어명: UV Absorber 326
분자식: C17H18ClN3O
분자량: 315.8

이름 및 동의어

Tinuvin2-(2'-Hydroxy-3'-tert-butyl-5'-methylphenyl)-5-chlorobenzotriazoleRefChem:570489BUMETRIZOLE3896-11-52-(tert-Butyl)-6-(5-chloro-2H-benzo[d][1,2,3]triazol-2-yl)-4-methylphenolTinuvin 3262-(5-Chloro-2-benzotriazolyl)-6-tert-butyl-p-cresolUV-326Bumetrizol2-tert-Butyl-6-(5-chloro-2H-benzotriazol-2-yl)-4-methylphenolDTXSID9036438

이름 더 보기

2-(5-클로로-2H-벤조트리아졸-2-일)-6-(1,1-다이메틸에틸)-4-메틸페놀2-(5-클로로-2H-벤조트리아졸-2-일)-6-(1,1-디메틸에틸)-4-메틸페놀부메트라이졸자외선흡수제UV-3262-(2-HYDROXY-3-TERT-BUTYL-5-METHYLPHENYL)-5-CHLOROBENZOTRIAZOLE2-(3-tert-Butyl-2-hydroxy-5-methylphenyl)-5-chloro-2H-benzotriazoleSumisorb 300ULTRAVIOLET ABSORBENT UV-326

C17H18ClN3OMFCD00059707Phenol, 2-(5-chloro-2H-benzotriazol-2-yl)-6-(1,1-dimethylethyl)-4-methyl-2-tert-Butyl-6-(5-chloro-2H-benzotriazol-2-yl)-p-cresol2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol7ZF18Q354W2-tert-Butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)-4-methylphenolTox21_112379

데이터베이스 식별자

CAS: 3896-11-5
PubChem CID: 62531
DTXSID: DTXSID9036438
ChEMBL: CHEMBL1880325
UNII: 7ZF18Q354W
EC Number: 223-445-4
Nikkaji: J8.273B

물성

구조 계산 물성

XLogP: 5.6
극성 표면적: 50.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 22
형식 전하: 0
복잡도: 400

실험 및 물리화학적 성질

Chemical ClassesUV filter

Polymers · 2건

Plastics -> Polyolefin-I; PUR; Polyolefin-II; PVC (soft); ABS; PVC (rigid); PC; (E)PS

Plastics -> Light stabilisers

CosmeticsUv absorber

FragrancesFragrance Ingredient (Phenol, 2-(5-chloro-2H-benzotriazol-2-yl)-6-(1,1-dimethylethyl)-4-methyl-) -> IFRA transparency List

Food Contact Substances · 2건

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Collision Cross Section183.2 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9036438]

물리화학적 성질

녹는점: 144 · 144-147 °C(lit.)
끓는 점: 460.4 · 460.4±55.0 °C(Predicted)
밀도: 1.26 · 1.26±0.1 g/cm3(Predicted)
증기압: 0 Pa · 0Pa at 20℃
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 9.31 · 9.31±0.48(Predicted)
색상: 연한 노란색에서 밝은 노란색까지
수용성: 4 μg/L · 4μg/L at 20℃
화장품 원료 기능: 광안정기
InChI: InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3
InChIKey: OCWYEMOEOGEQAN-UHFFFAOYSA-N
SMILES: C1(O)=C(C(C)(C)C)C=C(C)C=C1N1N=C2C=C(Cl)C=CC2=N1
LogP: 6.58 · 6.580 (est)
EPA: 2 · 2-tert-Butyl-6-(5-chloro-2H-benzotriazol-2-yl)-p-cresol (3896-11-5)

화학적 성질

Pale Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

This chemical does not meet GHS hazard criteria for 11.4% (241 of 2118) of reports.

H413 (78.7%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2118 reports by companies from 13 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 5건

Chemical: Phenol, 2-(5-chloro-2H-benzotriazol-2-yl)-6-(1,1-dimethylethyl)-4-methyl-

Hazard Traits - Bioaccumulation; Environmental Persistence

Status: Active Update: 28-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5785

Substance: Bumetrizole (UV-326)

Bumetrizole: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Phenolic benzotriazoles: Environment tier II assessment

Hazard Classes and CategoriesAquatic Chronic 4 (78.7%)

안전 데이터

wgk: 1
tsca: TSCA listed
HS 번호: 29339900
risk_code: 36/37/38-53
hazard_code: Xi
safety_code: 26-36-61
기존화학 물질: KE-05537
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesPlastics -> Typical concentration range in plastic materials -> 0.3 - 1.0%

Household ProductsCosmetics product ingredient: Bumetrizole (UV-326)

Use Classification · 4건

Fragrance Ingredients

Cosmetics -> Uv absorber

Plastics -> Polymer Type -> Polyolefin-I; PUR; Polyolefin-II; PVC (soft); ABS; PVC (rigid); PC; (E)PS

Plastics -> Light stabilisers

General Manufacturing InformationPhenol, 2-(5-chloro-2H-benzotriazol-2-yl)-6-(1,1-dimethylethyl)-4-methyl-: ACTIVE

응용 분야 · 2건

용도Bumetrizole is an intermediate reactant in the synthesis of UV light absorbers for polyester fibers.

일반 설명2-tert-Butyl-6-(5-chloro-2H-benzotriazol-2-yl)-4-methylphenol (UV-326) is a benzotriazole based UV absorber that can be used in the photostabilization of industrial materials. It can absorb the harmful UV radiation for the wavelength of about 290 nm.