하이드록시벤조트리플로라이드
3-(Trifluoromethyl)phenol
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기본 정보
- CAS
98-17-9- 표준 SMILES
Oc1cccc(C(F)(F)F)c1- InChIKey
UGEJOEBBMPOJMT-UHFFFAOYSA-N- 분자식
- C7H5F3O
- 평균 분자량
- 162.11 g/mol
- 단동위원소 질량
- 162.02924926
이름 및 식별자
- 우선 이름
- 3-(Trifluoromethyl)phenol
- IUPAC
- 3-(trifluoromethyl)phenol
- 현지명
- 하이드록시벤조트리플로라이드
- 영어명
- 3-Trifluoromethylphenol
- 분자식
- C7H5F3O
- 분자량
- 162.11
이름 및 동의어
3-(Trifluoromethyl)phenol98-17-93-Trifluoromethylphenol3-Hydroxybenzotrifluoridem-HydroxybenzotrifluoridePhenol, 3-(trifluoromethyl)-NSC-9884R2R9N38UDYDTXSID7052658RefChem:496410DTXCID8031231202-645-5
이름 더 보기
알파,알파,알파-트라이플루오로-m-크레졸하이드록시벤조트리플로라이드알파, 알파, 알파-트라이플루오로-m-크레졸3-트리플루오로메틸페놀META-HYDROXYBENZOTRIFLUORIDETIMTEC-BB SBB0083293-HydroxybenzotrifL3-Trifluoromethylphe,,-Trifluoro-m-cresolTravoprost Impurity 37Trovoprost impurity 17
alpha,alpha,alpha-Trifluoro-m-cresolm-(Trifluoromethyl)phenola,a,a-trifluoro-m-cresol5-TRIFLUOROMETHYLPHENOLm-trifluoromethylphenolMFCD00002299m-Cresol, .alpha.,.alpha.,.alpha.-trifluoro-NSC 9884
데이터베이스 식별자
- CAS
98-17-9- PubChem CID
- 7376
- DTXSID
DTXSID7052658- ChEMBL
CHEMBL57877- ChEBI
CHEBI:195128- UNII
- R2R9N38UDY
- EC Number
- 202-645-5
- Nikkaji
- J21.631C
물성
구조 계산 물성보충 중
- XLogP
- 3
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 132
실험 및 물리화학적 성질
Ionization Efficiency
Negative
2.71
10.5
Agilent 6495
Electrospray ionization
ammonia (10nM)
Collision Cross Section121.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7052658]
물리화학적 성질
- 녹는점
- 2 · −2-−1.8 °C (lit.)
- 끓는 점
- 178 °C · 178 °C
- 밀도
- 1.36 · 1.36
- 증기압
- 0.56 mm · 0.56 mm Hg ( 40 °C)
- 굴절률
- 1.46 · 1.46
- 인화점
- 73 °C · 73 °C
- 저장 조건
- Inert atmosphere,Room Temperature
- 산도 계수 (pKa)
- 8.68 · 8.68(at 25℃)
- 물리적 상태
- clear liquid
- 색상
- Colorless to Light orange to Yellow
- 수용성
- 불용성
- BRN
- 2045663 · 2045663
- InChI
- 1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
- InChIKey
- UGEJOEBBMPOJMT-UHFFFAOYSA-N
- SMILES
- Oc1cccc(c1)C(F)(F)F
- LogP
- 2.95 at · 2.95 at 25℃
- NIST
- 3 · Phenol, 3-(trifluoromethyl)-(98-17-9)
- EPA
- 3 · 3-(Trifluoromethyl)phenol (98-17-9)
화학적 성질
Clear colourless to light yellow liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (1 of 124) of reports.
Danger
H301 (31.5%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (33.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (37.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (66.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (33.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (29%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (31.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (32.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (62.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 124 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 124 reports by companies.；There are 14 notifications provided by 123 of 124 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Chemical: Phenol, 3-(trifluoromethyl)-
Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5566
Hazard Classes and CategoriesAcute Tox. 3 (31.5%)；Acute Tox. 4 (33.9%)；Acute Tox. 4 (37.9%)；Skin Corr. 1 (66.1%)；Skin Irrit. 2 (33.1%)；Eye Dam. 1 (29%)；Eye Irrit. 2 (31.5%)；STOT SE 3 (32.3%)；Aquatic Chronic 3 (62.1%)
규제 정보
Regulatory Information
Chemical: Phenol, 3-(trifluoromethyl)-
Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5566
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GP3510000
- HS 번호
- 2908199090
- risk_code
- 37/38-41-34-24/25-36/37/38
- hazard_code
- Xi,T
- safety_code
- 26-39-45-36/37/39
- 위험 등급
- 8
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing InformationPhenol, 3-(trifluoromethyl)-: ACTIVE
상·하류 제품 정보
하류 제품
관련 반응
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