4-Formylbenzoic acid (HCID 12088)

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-carboxybenzaldehydeDTXSID3027249p-benzoic acid aldehydeUES4QRK36E

이름 더 보기

4-Formylbenzoic acid Vetec(TM) reagent grade, 97%4-FormyLCarboxybenzaldehydeNSC 15797AKOS BBS-00003246ForMylbenzoic aci

NSC-15797TEREPHTHALALDEHYDE ACIDCHEBI:191179RefChem:1113398210-607-4MFCD000069514-Formyl-benzoic acidHSDB 5719

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 물성

XLogP: 1.8
극성 표면적: 54.4 Å²
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

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
물리적 상태: 미세 결정성 분말
산도 계수 (pKa): 3.77 · 3.77(at 25℃)
색상: 노란색
수소이온지수(pH): 3.5 · 3.5 (1g/l, H2O, 20℃)
수용성: 물, 메탄올, DMSO, 에테르 및 클로로포름에 용해됩니다.
BRN: 471734 · 471734
InChI: 1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
InChIKey: GOUHYARYYWKXHS-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(cc1)C(O)=O
NIST: 4 · Benzoic acid, 4-formyl-(619-66-9)
EPA: 4 · Benzoic acid, 4-formyl- (619-66-9)

화학적 성질

Yellowish fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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 · 2건

Status: Active Update: 20-01-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18952

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 · 1건

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
hazard_code: Xi
safety_code: 26-36-24/25
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids
유해 물질 데이터: 619-66-9(Hazardous Substances Data)

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 4-formyl-: ACTIVE

응용 분야 · 3건

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.