3,5-Dihydroxybenzoic Acid (HCID 7424)

이름 및 식별자

우선 이름: 3,5-Dihydroxybenzoic Acid
IUPAC: 3,5-dihydroxybenzoic acid
영어명: 3,5-Dihydroxybenzoic acid
분자식: C7H6O4
분자량: 154.12

이름 및 동의어

3,5-DIHYDROXYBENZOIC ACID99-10-5alpha-Resorcylic acid5-CarboxyresorcinolBenzoic acid, 3,5-dihydroxy-NSC 229482WC5LMO6L1NSC-22948DTXSID8059184CHEBI:39912RefChem:486870DTXCID3049093

이름 더 보기

α-Resorcylic acidDOHBA3,5-DihydroxybenzoicTerbutaline Impurity ATerbutaline Sulfate Impurity A5-DHBA

202-730-7a-resorcylic acid3,5-DIHYDROXYBENZOATE3,5-Dihydroxybenzoicacid.alpha.-Resorcylic acidMFCD000025123,5-DHBATerbutaline EP Impurity A

데이터베이스 식별자

CAS: 99-10-5
PubChem CID: 7424
DTXSID: DTXSID8059184
ChEMBL: CHEMBL95308
ChEBI: CHEBI:39912
UNII: 2WC5LMO6L1
EC Number: 202-730-7
Nikkaji: J4.961A

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 77.8 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

실험 및 물리화학적 성질

LogP0.86

Melting Point237 °C

Vapor Pressure0.0000021 [mmHg]

Physical Description · 2건

Beige powder; [Sigma-Aldrich MSDS]

Solid

Kovats Retention Index1617

물리화학적 성질

녹는점: 236 · 236-238 °C (dec.) (lit.)
끓는 점: 237.46 °C · 237.46°C (rough estimate)
밀도: 1.3725 · 1.3725 (rough estimate)
굴절률: 1.64 · 1.6400 (estimate)
인화점: 200 °C · 200 °C
저장 조건: 30 °C · Store below +30°C.
용해도: 50 mg/mL, · 50mg/mL, 95% 에탄올에 용해됩니다.
산도 계수 (pKa): 4.04 · 4.04(at 25℃)
물리적 상태: 가루
색상: 미색부터 베이지까지
수소이온지수(pH): 2.3 · 2.3 (10g/l, H2O, 25℃)
수용성: 84 g/L · 84 g/L (20 ºC)
BRN: 2207864 · 2207864
InChI: 1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(O)cc(O)c1
LogP: 0.86 · 0.860
EPA: 3 · Benzoic acid, 3,5-dihydroxy- (99-10-5)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 · 3건

Chemical: Benzoic acid, 3,5-dihydroxy-

Status: Active Update: 08-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34258

Benzoic acid, 3,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards SummaryIntravenous LD50 (mouse) = 2,000 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (98.1%)；Eye Irrit. 2A (98.1%)；STOT SE 3 (90.6%)

규제 정보

Regulatory Information · 3건

Chemical: Benzoic acid, 3,5-dihydroxy-

Status: Active Update: 08-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34258

Benzoic acid, 3,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: VH3708000
독성: LD50 orally in Rabbit: 4160 mg/kg
HS 번호: 29182990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 참고 사항: Irritant
자연 발화 온도: >500 °C DIN 51794
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesSynthetic Polymer MALDI Matrix Compounds

General Manufacturing InformationBenzoic acid, 3,5-dihydroxy-: ACTIVE

응용 분야

용도3,5-Dihydroxybenzoic Acid is a metabolite of alkylresorcinol in human urine and plasma. 3,5-Dihydroxybenzoic Acid is also used as biomarker of whole grain wheat and rye.

상·하류 제품 정보

상류 원료

하류 제품

3,5-Dimethoxybenzoic acid Olivetol Methyl 3,5-dimethoxybenzoate 메틸3,5-디히드록시페닐아세테이트 메틸3,5-디히드록시-4-요오도벤조에이트 3,5-DIMETHOXYBENZOYL염화물 Methyl 3,5-dibenzyloxybenzoate 3,5-디메톡시벤질클로라이드 3,5-디아세톡시벤조산 3,5-비스[(트리메틸실릴)옥시]벤조산메틸에스테르

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

추가 설명

정의ChEBI: A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5.

연결된 노트

불러오는 중…

3,5-Dihydroxybenzoic Acid

기본 정보