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| CAS No.: | 21739-91-3 |
|---|---|
| Name: | Sodium |
| Molecular Structure: | |
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| Formula: | C11H9 Br O4 . Na |
| Molecular Weight: | 307.09 |
| Synonyms: | 2-Butenoicacid, 3-bromo-4-(4-methoxyphenyl)-4-oxo-, sodium salt, (2E)- (9CI); 2-Butenoicacid, 3-bromo-4-(4-methoxyphenyl)-4-oxo-, sodium salt, (E)-; Acrylic acid,3-p-anisoyl-3-bromo-, sodium salt, (E)- (8CI); Bromebric acid sodium salt;Cytembena; NSC 104801; Sodium (E)-b-4-methoxybenzoyl-b-bromacrylate |
| Density: | 1.59g/cm3 |
| Melting Point: | 260 - 263 C |
| Boiling Point: | 417.9°Cat760mmHg |
| Flash Point: | 206.5°C |
| Solubility: | Toxicity data ("> moderate
Stability
Toxicology
Toxicity data |
| Appearance: | white powder |
| Safety: | Poison by intraperitoneal, subcutaneous, and intravenous routes. Questionable carcinogen with experimental carcinogenic data. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NaO2 and Br−. |
| PSA: | 66.43000 |
| LogP: | 0.90660 |
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Chemistry
Product Name: Cytembena (CAS NO.21739-91-3)
Molecular Formula: C11H8BrO4•Na
Molecular Weight: 307.09g/mol
Mol File: 21739-91-3.mol
Appearance: White to off-white powder
Boiling point: 417.9 °C at 760 mmHg
Flash Point: 206.5 °C
Density: 1.59g/cm3
Water Solubility: Water soluble
Enthalpy of Vaporization: 70.78 kJ/mol
Vapour Pressure: 9.92E-08 mmHg at 25°C
XLogP3-AA:
H-Bond Donor: 0
H-Bond Acceptor: 4
Structure Descriptors of Cytembena (CAS NO.21739-91-3):
IUPAC Name: sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate
Canonical SMILES: COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+]
Isomeric SMILES: COC1=CC=C(C=C1)C(=O)/C(=C\C(=O)[O-])/Br.[Na+]
InChI: InChI=1S/C11H9BrO4.Na/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1/b9-6+;
InChIKey: DVDCIQWIGOVWEX-MLBSPLJJSA-M
Toxicity Data With Reference
| 1. | mmo-sat 100 µg/plate | SCIEAS Science. 236 (1987),933. | ||
| 2. | msc-mus:lyms 25 mg/L | SCIEAS Science. 236 (1987),933. | ||
| 3. | ipr-rat LD:14 mg/kg/2Y-I:CAR,REP | NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-207 ,1981. | ||
| 4. | ipr-rat TDLo:7 mg/kg/2Y-I:CAR,REP | NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-207 ,1981. | ||
| 5. | ipr-rat LD50:155 mg/kg | CKFRAY Ceskoslovenska Farmacie. 29 (1980),106. | ||
| 6. | scu-rat LD50:155 mg/kg | CKFRAY Ceskoslovenska Farmacie. 29 (1980),106. | ||
| 7. | ivn-rat LD50:245 mg/kg | CKFRAY Ceskoslovenska Farmacie. 29 (1980),106. | ||
| 8. | ipr-mus LD50:50 mg/kg | CKFRAY Ceskoslovenska Farmacie. 29 (1980),106. | ||
| 9. | scu-mus LD50:52 mg/kg | CKFRAY Ceskoslovenska Farmacie. 29 (1980),106. | ||
| 10. | ivn-mus LD50:98 mg/kg | CKFRAY Ceskoslovenska Farmacie. 29 (1980),106. |
Consensus Reports
NTP Carcinogenesis Bioassay (ipr): Clear Evidence: rat NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-207 ,1981. ; NTP Carcinogenesis Bioassay (ipr): No Evidence: mouse NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-207 ,1981.
Safety Profile
Poison by intraperitoneal, subcutaneous, and intravenous routes. Questionable carcinogen with experimental carcinogenic data. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NaO2 and Br−.
Specification
Cytembena ,its CAS NO. is 21739-91-3,the synonyms is (E)-3-p-Anisoyl-3-bromoacrylic acid sodium salt ; 2-Butenoic acid, 3-bromo-4-(4-methoxyphenyl)-4-oxo-, sodium salt, (E)- ; Acrylic acid, 3-p-anisoyl-3-bromo-, sodium salt, (E)- ; Bromebric acid, sodium salt, (E)-isomer ; CCRIS 189 ; HSDB 4134 ; NCI-C50737 ; Sodium (E)-beta-4-methoxybenzoyl-beta-bromoacrylate ; Sodna sul kyseliny cis-beta-4-methoxybenzoyl-beta-bromakrylove .