기본 정보
- CAS
55289-06-0- 표준 SMILES
COc1cccc(C(=O)O)c1C- InChIKey
JPCISVSOTKMFPG-UHFFFAOYSA-N- 분자식
- C9H10O3
- 평균 분자량
- 166.17 g/mol
- 단동위원소 질량
- 166.06299418
이름 및 식별자
- 우선 이름
- 3-Methoxy-2-MethylBenzoic Acid
- IUPAC
- 3-methoxy-2-methylbenzoic acid
- 영어명
- 3-Methoxy-2-methylbenzoic acid
- 분자식
- C9H10O3
- 분자량
- 166.17
이름 및 동의어
3-methoxy-2-methylbenzoic acid55289-06-0DTXSID00427374RefChem:280357DTXCID70378208676-588-33-Methoxy-o-toluic Acid3-methoxy-2-methyl-benzoic AcidBenzoic acid, 3-methoxy-2-methyl-MFCD020940392-Methyl-m-anisic AcidSCHEMBL311839
이름 더 보기
2-Methyl-m-anisicacidMethoxy-2-Methylbenzoic3-Methoxy-2-methylbenzoicaci2-Methyl-3-Methoxy Benzoic Acid3-Methoxy-2-methylbenzoicAcid>Benzoic acid, 3-methoxy-2-methyl-13C6]-3-Methoxy-2-methylbenzoic acid[U-Ring-13C6]-3-Methoxy-2-methylbenzoic acid
2-methyl-3-methoxyl-benzoic acidAKOS005259940AC-3996SY020989EN300-2998863-Methoxy-2-methylbenzoicacid2-METHYL-3-METHOXYBENZOIC ACIDBCP19993
데이터베이스 식별자
- CAS
55289-06-0- PubChem CID
- 7021483
- DTXSID
DTXSID00427374- EC Number
- 676-588-3
- Nikkaji
- J623.098I
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 167
실험 및 물리화학적 성질
Physical DescriptionLarge Crystals
물리화학적 성질
- 녹는점
- 147 to · 147.0 to 151.0 °C
- 끓는 점
- 138 °C · 138 °C(Press: 16 Torr)
- 밀도
- 1.168 · 1.168±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 3.83 · 3.83±0.10(Predicted)
- 색상
- 흰색에서 노란색, 주황색으로
- 수용성
- 메탄올에 용해됩니다. 물에 불용성.
- BRN
- 510395 · 510395
- InChI
- InChI=1S/C9H10O3/c1-6-7(9(10)11)4-3-5-8(6)12-2/h3-5H,1-2H3,(H,10,11)
- InChIKey
- JPCISVSOTKMFPG-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(OC)=C1C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 5 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Benzoic acid, 3-methoxy-2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 3-methoxy-2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
안전 데이터
- wgk
- WGK 3
- tsca
- TSCA listed
- HS 번호
- 2916399090
- risk_code
- 36/37/38
- safety_code
- 26-36
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
U.S. Production2023: 423,387 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesIntermediate
General Manufacturing Information
Not Known or Reasonably Ascertainable
Benzoic acid, 3-methoxy-2-methyl-: ACTIVE
응용 분야
용도3-Methoxy-2-methylbenzoic acid is used as a Corey-Bakshi-Shibata oxazaborolidine catalyst for asymmetric reduction and asymmetric synthesis. It is used in the asymmetric reduction of prochiral ketones. Other applications include the enantioselective synthesis of α-hydroxy acids, α-amino acids, C2 symmetrical ferrocenyl diols and propargyl alcohols. It is also used in desymmetrizing reduction leading to (S)-4-hydroxycyclohexenone.
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