4-Formylbenzoic acid
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기본 정보
- CAS
619-66-9- 표준 SMILES
O=Cc1ccc(C(=O)O)cc1- InChIKey
GOUHYARYYWKXHS-UHFFFAOYSA-N- 분자식
- C8H6O3
- 평균 분자량
- 150.13 g/mol
- 단동위원소 질량
- 150.03169405
개요
4-formylbenzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 4. It has a role as a plant metabolite. It is a member of benzaldehydes, a member of benzoic acids and a monocarboxylic acid. It is a conjugate acid of a 4-formylbenzoate.
이름 및 식별자
- 우선 이름
- 4-Formylbenzoic acid
- IUPAC
- 4-formylbenzoic acid
- 영어명
- 4-Formylbenzoic acid
- 분자식
- C8H6O3
- 분자량
- 150.13
이름 및 동의어
4-FORMYLBENZOIC ACID4-Carboxybenzaldehyde619-66-9Terephthalaldehydic acidBenzoic acid, 4-formyl-p-Formylbenzoic acidp-CarboxybenzaldehydeTerephthaldehydic acidpara-carboxybenzaldehydep-benzoic acid aldehydeDTXSID3027249UES4QRK36E
이름 더 보기
4-Formylbenzoic acid Vetec(TM) reagent grade, 97%4-FormyLCarboxybenzaldehydeNSC 15797AKOS BBS-00003246ForMylbenzoic aci
TEREPHTHALALDEHYDE ACIDNSC-15797CHEBI:191179RefChem:1113398210-607-4MFCD000069514-CARBOXYLBENZALDEHYDE4-Formyl-benzoic acid
데이터베이스 식별자
- CAS
619-66-9- PubChem CID
- 12088
- DTXSID
DTXSID3027249- ChEMBL
CHEMBL113897- ChEBI
CHEBI:191179- UNII
- UES4QRK36E
- EC Number
- 210-607-4
- Nikkaji
- J95.030K
물성
구조 계산 물성보충 중
- XLogP
- 1.8
- 극성 표면적
- 54.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 157
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
LogP1.52
SolubilitySLIGHTLY SOLUBLE IN HOT WATER; VERY SOLUBLE IN ALCOHOL; SOLUBLE IN ETHER AND IN CHOLROFORM
Boiling PointSUBLIMES BEFORE REACHING BOILING POINT
Melting Point256 °C
Vapor Pressure0.000375 [mmHg]
Physical DescriptionWhite powder; [MSDSonline]
물리화학적 성질
- 녹는점
- 247 °C · 247 °C(lit.)
- 끓는 점
- 231.65 °C · 231.65°C (rough estimate)
- 밀도
- 1.2645 · 1.2645 (rough estimate)
- 굴절률
- 1.45 · 1.4500 (estimate)
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 에 용해됨DMSO
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): 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 54 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
REACH registered substance: 4-formylbenzoic acid (EC: 210-607-4)
Benzoic acid, 4-formyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
독성 정보
Non-Human Toxicity Excerpts
INTERACTIONS OF P-CARBOXYBENZALDEHYDE WITH RAT LIVER MITOCHONDRIA WAS EXAMINED IN VITRO. ALTHOUGH PYRUVATE/MALEATE- & SUCCINATE-MEDIATED RESPIRATION, AS WELL AS THAT MEDIATED BY OTHER CITRIC ACID CYCLE INTERMEDIATES, WERE INHIBITED, CYTOCHROME C OXIDASE WAS NOT INHIBITED.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- WZ0440000
- HS 번호
- 29183000
- risk_code
- 36/37/38-33
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 4-formyl-: ACTIVE
응용 분야
개요4-Formylbenzoic acid, also known as 4-Carboxybenzaldehyde, is a white crystalline powder with a molecular formula of C8H5O3. It is insoluble in water but can be dissolved in DMF. This compound has the ability to undergo esterification reactions and alcohol-aldehyde condensation reactions with alcohols. 4-Formylbenzoic acid is a metabolite of aldehydes. It is an important intermediate for organic synthesis, widely used in medicine, pesticides, coatings, liquid crystal raw materials, polymer materials and perfume raw materials.
용도4-Formylbenzoic acid is usually used as reagent during esterification of 2,2,6,6-tetramethyl-4-oxopiperidinyl-1-oxyl to yield 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl 4-formylbenzoate.
일반 설명4-Formylbenzoic acid is an important intermediate in the synthesis of terepthalic acid. It reacts with barium carbonate to yield two-dimensional barium(II) coordination polymer.
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