基本情報
- 標準SMILES
O=C1N=C(c2ccc(Cl)cc2)c2c(O)[nH]c(-c3ccc(Cl)cc3)c21- InChIKey
JNNHVXMCVRYTTN-UHFFFAOYSA-N- 分子式
- C18H10Cl2N2O2
- 平均分子量
- 357.2 g/mol
名称と識別子
- 優先名称
- Pigment Red 254
- IUPAC
- 1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one
- 現地名
- ピグメントレッド254
- 英語名
- Pigment Red 254
- 分子式
- C18H10Cl2N2O2
- 分子量
- 357.19
名称と別名
名称をさらに表示
データベース識別子
- CAS
84632-65-5- PubChem CID
- 174375
- DTXSID
DTXSID5044736- UNII
- WGL0620LJ9
- EC Number
- 401-540-3、602-733-7、617-603-5
- Nikkaji
- J134.979A
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 65.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 24
- 形式電荷
- 0
- 複雑度
- 525
実験および物理化学的性質
Polymers
Plastics -> Polyolefin-I; PUR; Polyolefin-II; PVC (soft); ABS; PVC (rigid); PET; PMMA; PA; PC; (E)PS
Plastics -> Pigments agents
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
物理化学的性質
- 沸点
- 672.5 · 672.5±55.0 °C(Predicted)
- 比重(密度)
- 1.57 · 1.57
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 10 in · 10 in mg/100g standard fat at 20 ℃
- 外見
- powder to crystaline
- 酸解離定数(Pka)
- 8.46 · 8.46±0.60(Predicted)
- 色
- Red to Dark red to Brown
- 水溶解度
- 400 · 400-30000ng/L at 20-23℃
- Henry's Law Constant
- 3.4 · 3.4×109 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- InChI=1S/C18H10Cl2N2O2/c19-11-5-1-9(2-6-11)15-13-14(18(24)21-15)16(22-17(13)23)10-3-7-12(20)8-4-10/h1-8H,(H,21,24)(H,22,23)
- InChIKey
- JNNHVXMCVRYTTN-UHFFFAOYSA-N
- SMILES
- N1C(C2=CC=C(Cl)C=C2)=C2C(=O)NC(C3=CC=C(Cl)C=C3)=C2C1=O
- LogP
- 2.4 · 2.4-3 at 20℃
- CAS データベース
- 84632 · 84632-65-5(CAS DataBase Reference)
- EPAの化学物質情報
- 3 · Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(4-chlorophenyl)-2,5-dihydro- (84632-65-5)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (278 of 278) of all reports.
Not Classified
Aggregated GHS information provided per 278 reports by companies from 1 notifications to the ECHA C&L Inventory.
This chemical does not meet GHS hazard criteria for 100% (239 of 239) of all reports.
Not Classified
Aggregated GHS information provided per 239 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6- bis(4-chlorophenyl)-2,5-dihydro-
Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(4-chlorophenyl)-2,5-dihydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(4-chlorophenyl)-2,5-dihydro- 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.
REACH registered substance: 3,6-bis(4-chlorophenyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione (EC: 401-540-3)
Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(4-chlorophenyl)-2,5-dihydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Not Classified
Not Classified
Not Classified
安全データ
- tsca
- TSCA listed
- hs_code
- 2933.99.8290
- 化審法
- (5)-5896
化学と産業
用途と製造
Use Classification
Plastics -> Polymer Type -> Polyolefin-I; PUR; Polyolefin-II; PVC (soft); ABS; PVC (rigid); PET; PMMA; PA; PC; (E)PS
Plastics -> Pigments agents
General Manufacturing Information
Printing Ink Manufacturing
Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(4-chlorophenyl)-2,5-dihydro-: ACTIVE
応用分野
使用3,6-Bis(4-chlorophenyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione is Pigment Red 254; used in preparation method of high-performance polyurethane waterborne waterproof coating.
上流・下流製品情報
下流製品
サプライヤー50 社
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