기본 정보
- 표준 SMILES
COc1cccc(C(=O)O)c1- InChIKey
XHQZJYCNDZAGLW-UHFFFAOYSA-N- 분자식
- C8H8O3
- 평균 분자량
- 152.15 g/mol
- 단동위원소 질량
- 152.04734411
이름 및 식별자
- 우선 이름
- 3-Methoxybenzoic Acid
- IUPAC
- 3-methoxybenzoic acid
- 영어명
- 3-Methoxybenzoic acid
- 분자식
- C8H8O3
- 분자량
- 152.15
이름 및 동의어
3-METHOXYBENZOIC ACID586-38-9m-Anisic acidm-Methoxybenzoic acidBenzoic acid, 3-methoxy-3-Anisic acidE2I36FH6QZFEMA NO. 3944NSC-9264NSC-27014DTXSID2060410CHEBI:88458
이름 더 보기
RMA-108FEMA 3944NSC 27014AURORA 4252m-Anisc Acidm-AnisicAcid>
RefChem:94631DTXCID7042437209-574-9MFCD00002499NSC 9264EINECS 209-574-93-methoxylbenzoic acid3-methoxy benzoic acid
데이터베이스 식별자
- CAS
586-38-9- PubChem CID
- 11461
- DTXSID
DTXSID2060410- ChEMBL
CHEMBL22425- ChEBI
CHEBI:88458- UNII
- E2I36FH6QZ
- EC Number
- 209-574-9
- Nikkaji
- J6.737G
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 144
실험 및 물리화학적 성질
LogP2.02
Solubility
soluble in boiling water, organic solvents
freely soluble (in ethanol)
Boiling Point
170.00 to 172.00 °C. @ 10.00 mm Hg
170-172 °C
Melting Point110.5 °C
Vapor Pressure0.0015 [mmHg]
Physical Description
White odorless powder; [Alfa Aesar MSDS]
Solid
white crystals, practically odourless
Kovats Retention Index
1413
1404
물리화학적 성질
- 녹는점
- 105 · 105-107 °C (lit.)
- 끓는 점
- 170 · 170-172 °C/10 mmHg (lit.)
- 밀도
- 1.2143 · 1.2143 (rough estimate)
- 굴절률
- 1.4945 · 1.4945 (estimate)
- FEMA
- 3944 · 3944 | 3-METHOXYBENZOIC ACID
- 인화점
- 170 · 170-172°C/10mm
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 95 % · 95% 에탄올: 용해성50mg/mL, 투명, 무색~미황색
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 4.1 · 4.10(at 25℃)
- 색상
- 황백색에서 약간 노란색을 띤 베이지색
- 생물학적 소스
- synthetic
- 수용성
- 95 % · 95% 에탄올(50mg/ml), 물(25°C에서 2mg/ml) 및 메탄올에 용해됩니다.
- JECFA Number
- 882 · 882
- BRN
- 508838 · 508838
- InChI
- 1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
- InChIKey
- XHQZJYCNDZAGLW-UHFFFAOYSA-N
- SMILES
- COc1cccc(c1)C(O)=O
- LogP
- 2.02 · 2.02
- NIST
- 3 · Benzoic acid, 3-methoxy-(586-38-9)
- EPA
- 3 · Benzoic acid, 3-methoxy- (586-38-9)
화학적 성질
3-Methoxybenzoic acid is practically odorless.
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.；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
Chemical: Benzoic acid, 3-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LDLo (mouse) = 250 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS] See 2-Methoxybenzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (95.1%)
규제 정보
Regulatory Information
Chemical: Benzoic acid, 3-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BZ4375000
- 독성
- LDLo ipr-mus: 250 mg/kg CBCCT* 6,144,54
- HS 번호
- 29189090
- risk_code
- 36/37/38-22-20/21/22
- hazard_code
- Xi,Xn
- safety_code
- 26-36-24/25
- F 고인화성물질
- 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm；Extracellular
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzoic acid, 3-methoxy-: ACTIVE
응용 분야
용도3-Methoxybenzoic acid is used in the synthesis and characterization of 3-methoxybenzoates of europium (III) and gadolinium (III)1. It was used in conversion of aromatic carboxylic acids into methyl esters and reduction to the corresponding primary alcohols using a sodium borohydride-THF-methanol system
일반 설명3-Methoxybenzoic acid is an important intermediate in the synthesis of natural products.
상·하류 제품 정보
상류 원료
하류 제품
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