기본 정보
- 표준 SMILES
Cc1ccc2c(c1)C(=O)OC2=O- InChIKey
ZOXBWJMCXHTKNU-UHFFFAOYSA-N- 분자식
- C9H6O3
- 평균 분자량
- 162.14 g/mol
- 단동위원소 질량
- 162.03169405
이름 및 식별자
- 우선 이름
- 4-Methylphthalic anhydride
- IUPAC
- 5-methyl-2-benzofuran-1,3-dione
- 영어명
- 4-Methylphthalic anhydride
- 분자식
- C9H6O3
- 분자량
- 162.14
이름 및 동의어
4-Methylphthalic anhydride5-METHYLISOBENZOFURAN-1,3-DIONE5-Methyl-2-benzofuran-1,3-dione1,3-Isobenzofurandione, 5-methyl-Phthalic anhydride, 4-methyl-2P2740FPCKDTXSID50278051938-61-0EINECS 243-073-6UNII-2P2740FPCK4-methylphthalic acid anhydrideDTXCID307805
이름 더 보기
Ethyl-2-benzofuran4-Methylphthalic4-Methylphthalic anhResorcinol dibenzoate4-Methylphalic Anhydride4-MethylphthalicAnhydride>5-methyl-3-isobenzofurandione4-Methylphthalic anhydride,96%
RefChem:99929Phthalic anhydride, 4methyl5Methylisobenzofuran1,3dione4Methylphthalic acid anhydride1,3Isobenzofurandione, 5methyl243-073-6ZOXBWJMCXHTKNU-UHFFFAOYSA-N19438-61-0
데이터베이스 식별자
- CAS
1938-61-0、19438-61-0- PubChem CID
- 88069
- DTXSID
DTXSID5027805- ChEMBL
CHEMBL1882541- UNII
- 2P2740FPCK
- EC Number
- 243-073-6
- Nikkaji
- J27.890D
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 234
실험 및 물리화학적 성질
PolymersPlastics & Rubber -> Acid Anhydrides, Cyclic
Physical DescriptionOff-white to tan chips; [Acros Organics MSDS]
물리화학적 성질
- 녹는점
- 90 · 90-92 °C(lit.)
- 끓는 점
- 295 °C · 295 °C(lit.)
- 밀도
- 1.2599 · 1.2599 (rough estimate)
- 굴절률
- 1.538 · 1.5380 (estimate)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 물리적 상태
- 플레이크 또는 결정성 분말
- 색상
- 흰색에서 노란색-주황색
- 수용성
- 불용성
- Henry's Law Constant
- 1.4 · 1.4×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- InChI=1S/C9H6O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3
- InChIKey
- ZOXBWJMCXHTKNU-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=C(C)C=C2)C(=O)O1
- NIST
- 4 · 4-Methylphthalic anhydride(19438-61-0)
- EPA
- 1 · 1,3-Isobenzofurandione, 5-methyl- (19438-61-0)
화학적 성질
white to yellow-orange flakes or
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.
Warning
H315 (97.8%): 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 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazards SummaryAn irritant; [Acros Organics MSDS] See Phthalic anhydride, Tetrahydromethylphthalic anhydride, and Methyltetrahydrophthalic anhydride.
Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)
독성 정보
Adverse EffectsAsthma - Reversible bronchoconstriction (narrowing of bronchioles) initiated by the inhalation of irritating or allergenic agents.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29173990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39-36-36/37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information1,3-Isobenzofurandione, 5-methyl-: ACTIVE
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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