2-[4-(디부틸아미노)-2-히드록시벤조일]벤조산
2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid
기본 정보
- CAS
54574-82-2- 표준 SMILES
CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1- InChIKey
QPNFUBAIQZJEPO-UHFFFAOYSA-N- 분자식
- C22H27NO4
- 평균 분자량
- 369.5 g/mol
- 단동위원소 질량
- 369.19400834
이름 및 식별자
- 우선 이름
- 2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid
- IUPAC
- 2-[4-(dibutylamino)-2-hydroxybenzoyl]benzoic acid
- 현지명
- 2-[4-(디부틸아미노)-2-히드록시벤조일]벤조산
- 영어명
- 2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid
- 분자식
- C22H27NO4
- 분자량
- 369.45
이름 및 동의어
54574-82-22-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid2-(4-(dibutylamino)-2-hydroxybenzoyl)benzoic acidBenzoic acid, 2-[4-(dibutylamino)-2-hydroxybenzoyl]-DTXSID5029762Benzoic acid, 2-(4-(dibutylamino)-2-hydroxybenzoyl)-V9X9G25434DTXCID909762UNII-V9X9G25434EC 410-410-54'-(DIBUTYLAMINO)-2'-HYDROXYBENZOPHENONE-2-CARBOXYLIC ACID2-(2-HYDROXY-4-DIBUTYLAMINOBENZOYL)BENZOIC ACID
이름 더 보기
2-[4-(디부틸아미노)-2-히드록시벤조일]벤조산Dbmap-ketoacidDi Butyl Keto Acid4-dibutyl ketoacidLABOTEST-BB LT000536804-Dibutylaminoketonicacidhydroxybenzoyl]benzoic acid4-Dibutyl ketone acid (BBA)4-Di-n-Butylamino-2-hydroxyben4-Dibutanone ketone acid (BBA)o-(4-Dibutylaminosalicyloyl)benzoic acid
RefChem:84318627-750-7MFCD001346702-(4-(Dibutylamino)-2-hydroxybenzoyl)-benzoic acidAKOS0054590302-{[4-(dibutylamino)-2-hydroxyphenyl]carbonyl}benzoic acidAS-17569SMR000145035
데이터베이스 식별자
- CAS
54574-82-2- PubChem CID
- 1910825
- DTXSID
DTXSID5029762- ChEMBL
CHEMBL1587073- UNII
- V9X9G25434
- EC Number
- 410-410-5、627-750-7
- Nikkaji
- J60.949H
물성
구조 계산 물성
- XLogP
- 5.6
- 극성 표면적
- 77.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 473
실험 및 물리화학적 성질
Physical DescriptionDry Powder
물리화학적 성질
- 녹는점
- 190 · 190-193 °C(lit.)
- 끓는 점
- 570.2 · 570.2±45.0 °C(Predicted)
- 밀도
- 1.17 · 1.170±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- solid
- 산도 계수 (pKa)
- 3.28 · 3.28±0.36(Predicted)
- InChI
- InChI=1S/C22H27NO4/c1-3-5-13-23(14-6-4-2)16-11-12-19(20(24)15-16)21(25)17-9-7-8-10-18(17)22(26)27/h7-12,15,24H,3-6,13-14H2,1-2H3,(H,26,27)
- InChIKey
- QPNFUBAIQZJEPO-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC=C1C(=O)C1=CC=C(N(CCCC)CCCC)C=C1O
- EPA
- 2 · Benzoic acid, 2-[4-(dibutylamino)-2-hydroxybenzoyl]- (54574-82-2)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Warning
유해성 정보
Regulatory Information
Benzoic acid, 2-[4-(dibutylamino)-2-hydroxybenzoyl]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-[4-(dibutylamino)-2-hydroxybenzoyl]- 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 4-(N,N-dibutylamino)-2-hydroxy-2'-carboxybenzophenone (EC: 410-410-5)
Hazard Classes and Categories
Aquatic Chronic 3 (100%)
Acute Tox. 4 (100%)
Hazardous to the aquatic environment (chronic) - category 3
Aquatic Chronic 3
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- risk_code
- 52/53
- safety_code
- 61
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
U.S. Production2023: 500,000 - <1,000,000 lb
Consumer UsesDye
Industry UsesIntermediate
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
Benzoic acid, 2-[4-(dibutylamino)-2-hydroxybenzoyl]-: ACTIVE
응용 분야
용도2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid is used to produce thermal dyes. In addition, it is also used as raw material for intermediate synthesis of thermal (pressure) allergens.
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