기본 정보
- CAS
1694-29-7- 표준 SMILES
CC(=O)C(Cl)C(C)=O- InChIKey
VLRGXXKFHVJQOL-UHFFFAOYSA-N- 분자식
- C5H7ClO2
- 평균 분자량
- 134.56 g/mol
- 단동위원소 질량
- 134.0134572
이름 및 식별자
- 우선 이름
- 3-Chloro-2,4-pentanedione
- IUPAC
- 3-chloropentane-2,4-dione
- 현지명
- 3-클로로-2,4-펜타네디온
- 영어명
- 3-Chloro-2,4-pentanedione
- 분자식
- C5H7ClO2
- 분자량
- 134.56
이름 및 동의어
3-Chloropentane-2,4-dione1694-29-73-Chloro-2,4-pentanedione2,4-Pentanedione, 3-chloro-XKV5PX3SLJDTXSID9061887RefChem:93377DTXCID8035423216-902-43-Chloroacetylacetone1-acetyl-1-chloroacetoneMFCD00009651
이름 더 보기
3-클로로-2,4-펜타네디온3-Chloro-2,4-pentadione3-Chloro-2,4-pentanedione,98%3-Cl-ACAC3-Chloropentandione-2,43-chloro-4-pentanedione-chloropentane-2,4-dione3-Chloroacetylacetone >3-Chloro-2,4-pentanedione
3-chloropentane-2EINECS 216-902-43-chloro-23-chloro-pentane-2UNII-XKV5PX3SLJ3-Chloro 2,4-pentanedione3-Chloro.2,4-pentanedioneSCHEMBL53472
데이터베이스 식별자
- CAS
1694-29-7- PubChem CID
- 74328
- DTXSID
DTXSID9061887- ChEMBL
CHEMBL1650635- UNII
- XKV5PX3SLJ
- EC Number
- 216-902-4
- Nikkaji
- J35.920C
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 34.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 106
실험 및 물리화학적 성질
Physical DescriptionClear brown-yellow liquid; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- -15 °C · -15 °C
- 끓는 점
- 49 · 49-52 °C/18 mmHg (lit.)
- 밀도
- 1.1921 g/mL · 1.1921 g/mL at 20 °C (lit.)
- 증기압
- 15 hPa · 15 hPa (20 °C)
- 굴절률
- 20 · n20/D 1.483(lit.)
- 인화점
- 54 °F · 54 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 7.65 g/L · 7.65g/L
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 6.77 · 6.77±0.46(Predicted)
- Specific Gravity
- 1.129 · 1.129
- 색상
- 투명한 노란색에서 매우 진한 갈색까지
- 수소이온지수(pH)
- 3.9 · 3.9 (7.65g/l, H2O, 20℃)
- 폭발한계
- 2.1 % · 2.1%(V)
- BRN
- 605870 · 605870
- InChI
- 1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3
안전 및 규제
GHS 분류
GHS Classification
Warning
H226 (97.6%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, 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. Each notification may be associated with multiple companies.；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: 2,4-Pentanedione, 3-chloro-
3-Chloroacetylacetone: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazards SummaryAn irritant and lachrymator; [Sigma-Aldrich MSDS] See 2,4-Pentanedione. See Chloroacetone.
Hazard Classes and CategoriesFlam. Liq. 3 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)
독성 정보
화학 및 산업
용도 및 제조
General Manufacturing Information2,4-Pentanedione, 3-chloro-: INACTIVE
응용 분야
용도3-Chloro-2,4-pentanedione was used in the synthesis of tetrathiafulvenyl-acetylacetonate (TTFSacacH), precursor of novel redox-active ligands.
일반 설명The tautomeric properties of 3-chloro-2,4-pentanedione were studied using gas electron diffraction (GED) and quantum chemical calculations.
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