기본 정보
- 표준 SMILES
COc1ccc(CC(=O)O)cc1OC- InChIKey
WUAXWQRULBZETB-UHFFFAOYSA-N- 분자식
- C10H12O4
- 평균 분자량
- 196.2 g/mol
- 단동위원소 질량
- 196.07355886
이름 및 식별자
- 우선 이름
- (3,4-Dimethoxyphenyl)acetic acid
- IUPAC
- 2-(3,4-dimethoxyphenyl)acetic acid
- 현지명
- (3,4-디메톡시페닐)아세트산
- 영어명
- (3,4-Dimethoxyphenyl)acetic acid
- 분자식
- C10H12O4
- 분자량
- 196.2
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
93-40-3- PubChem CID
- 7139
- DTXSID
DTXSID5059086- ChEBI
CHEBI:86655- UNII
- YY50GIT3C7
- EC Number
- 202-244-5
- Nikkaji
- J46.682D
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 193
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 96 · 96-98 °C (lit.)
- 끓는 점
- 293.08 °C · 293.08°C (rough estimate)
- 밀도
- 1.2166 · 1.2166 (rough estimate)
- 굴절률
- 1.543 · 1.5430 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 1 · pK1:4.333 (25°C)
- 물리적 상태
- 가루
- 색상
- 흰색에서 베이지색
- 수용성
- 녹는
- BRN
- 1110282 · 1110282
- InChI
- 1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
- InChIKey
- WUAXWQRULBZETB-UHFFFAOYSA-N
- SMILES
- COc1ccc(CC(O)=O)cc1OC
- LogP
- 1.242 · 1.242
- NIST
- 3 · Acetic acid, 3,4-dimethoxyphenyl-(93-40-3)
- EPA
- 3 · Benzeneacetic acid, 3,4-dimethoxy- (93-40-3)
화학적 성질
white to beige powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 7.8% (4 of 51) of reports.
Warning
H315 (15.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (92.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (90.2%): 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 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 4 of 51 reports by companies.;There are 6 notifications provided by 47 of 51 reports by companies with hazard statement code(s).;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
Status: Active Update: 31-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/17872
3,4-Dimethoxyphenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard
규제 정보
Regulatory Information
Status: Active Update: 31-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/17872
3,4-Dimethoxyphenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AH0675000
- HS 번호
- 29189090
- risk_code
- 36/37/38-22-36/37
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25-36/37-26-37/39
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
용도 및 제조
응용 분야
용도Homoveratric Acid is a dopamine metabolite that inhibits brain mitochondrial respiration via monoamine oxidase/H2O2-dependent or non-dependent pathway.
상·하류 제품 정보
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