기본 정보
- 표준 SMILES
O=C(O)c1cccc(O)c1- InChIKey
IJFXRHURBJZNAO-UHFFFAOYSA-N- 분자식
- C7H6O3
- 평균 분자량
- 138.12 g/mol
- 단동위원소 질량
- 138.03169405
개요
3-hydroxybenzoic acid is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. It has a role as a plant metabolite and a bacterial metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-hydroxybenzoate.
이름 및 식별자
- 우선 이름
- 3-Hydroxybenzoic Acid
- IUPAC
- 3-hydroxybenzoic acid
- 현지명
- M-히드록시벤조 산
- 영어명
- 3-Hydroxybenzoic acid
- 분자식
- C7H6O3
- 분자량
- 138.12
이름 및 동의어
3-Hydroxybenzoic acid99-06-9M-HYDROXYBENZOIC ACIDm-Salicylic acid3-CarboxyphenolBenzoic acid, 3-hydroxy-Benzoic acid, m-hydroxy-DTXSID60216102ZFW40OJ7UCHEBI:30764NSC-55746AC PE 3HB
이름 더 보기
M-하이드록시벤조산M-히드록시벤조산M-하이드록시벤조산3-하이드록시벤조익애씨드m-살리실산3-hydroxybenzoatem-salicylicacidm-Salicylic Acim-Hydroxybenzoic
DTXCID6016103-hydroxybenzoic acid, monosodium saltRefChem:25902202-726-5m-Hba3-Hydroxy benzoic acidAcido m-idrossibenzoicometa-Hydroxybenzoic acid
데이터베이스 식별자
- CAS
99-06-9- PubChem CID
- 7420
- DTXSID
DTXSID6021610- ChEMBL
CHEMBL65369- ChEBI
CHEBI:30764- UNII
- 2ZFW40OJ7U
- EC Number
- 202-726-5
- Nikkaji
- J43.202D
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 133
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesChemical bond
LogP1.50
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
7.25 mg/mL at 25 °C
Soluble
Soluble (in ethanol)
Melting Point202 °C
Vapor Pressure0.000158 [mmHg]
Physical Description
White or off-white powder; [Alfa Aesar MSDS]
Solid
White crystalline powder
물리화학적 성질
- 녹는점
- 200 · 200-203 °C (lit.)
- 끓는 점
- 213.5 °C · 213.5°C (rough estimate)
- 밀도
- 1.485 · 1.4850
- 굴절률
- 1.46 · 1.4600 (estimate)
- FEMA
- 4431 · 4431 | 3-HYDROXYBENZOIC ACID
- 인화점
- 220 °C · 220 °C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 4.06 · 4.06(at 19℃)
- 물리적 상태
- 가루
- 색상
- 흰색에서 황백색까지
- 수소이온지수(pH)
- 3 · 3 (H2O)Aqueous solution
- 수용성
- 약간 용해됨
- JECFA Number
- 2279 · 2279
- BRN
- 508160 · 508160
- 화장품 원료 기능
- 피부 컨디셔닝
- InChI
- 1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
- InChIKey
- IJFXRHURBJZNAO-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cccc(O)c1
- LogP
- 1.5 · 1.50
- NIST
- 3 · Benzoic acid, 3-hydroxy-(99-06-9)
- EPA
- m-Hydroxybenzoic acid (99-06-9)
화학적 성질
White to light yellow crystal powder. 3-Hydroxybenzoic acid does not undergo decarboxylation at elevated temperature and is stable up to 300℃. This is in contrast to 2- and 4-hydroxybenzoic acids. Electrophilic substitution (e.g., nitration, halogenation, sulfonation) occurs ortho or para to the hydroxyl group. Thus, nitration with 62 % aqueous nitric acid gives 2-nitro-3-hydroxybenzoic acid as the main product, along with 4-nitro- and 6-nitro-3-hydroxybenzoic acids.
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (94%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 3-hydroxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Hydroxybenzoic acid: 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 SummaryA skin and strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS] See 4-Hydroxybenzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (94%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH1924980
- HS 번호
- 29182990
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-36-37/39
- 기존화학 물질
- KE-20368
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzoic acid, 3-hydroxy-: ACTIVE
응용 분야
용도3-Hydroxybenzoic acid is used as an intermediate in the manufacture of germicides, plasticizers, preservatives, light stabiliziers, petroleum additives, pharmaceuticals, and plasticizer. It can also be used for the synthesis of azo dyes and herbicide fomesafen.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: 3-hydroxybenzoic acid is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hydroxybenzoate.
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203건
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