이옥시닐

반트롤 · 이옥시닐 · 아이소옥시닐 · 2,6-다이아이오도-4-사이아노페놀 · 3,5-다이아이오도-4-하이드록시벤조나이트릴 · 4-사이아노-2,6-다이아이오도페놀 · 4-시아노-2,6-디요오드페놀 · 4-하이드록시-3,5-다이아이오도벤조나이트릴

https://huagongshe.com/ko/chemical/15530

식별자 및 물리적 특성

CAS No.	1689-83-4
분자식	C7H3I2NO
평균 분자량	370.91 g/mol
단동위원소 질량	370.83041 g/mol
SMILES	N#Cc1cc(I)c(O)c(I)c1
InChIKey	NRXQIUSYPAHGNM-UHFFFAOYSA-N
PubChem CID	15530
ChEMBL	CHEMBL509523
ChEBI	CHEBI:81821
EC No.	216-881-1
DTXSID	DTXSID8022161
현지명	이옥시닐

화학 및 물리적 성질

XLogP	2
극성 표면적	44
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	0
무거운 원자 수	11
형식 전하	0
복잡도	176
LogP(분배 계수)	Log Kow = 0.90 at pH 6.53.51
냄새	Faint phenolic /tech grade/Odorless when pure
Color/Form	Colorless crystalline solid
용해도	SOLUBILITY IN WATER @ 20-25 °C: 22% /LITHIUM SALT/14% /SODIUM SALT/10.7% /POTASSIUM SALT/SOLUBILITY IN WATER: 0.005% @ 20 °CIN CYCLOHEXANONE: 14%IN DIMETHYLFORMAMIDE: 74%SLIGHTLY SOL IN CHLOROFORMSOL IN ETHERAT 25 °C: IN ACETONE MORE THAN 10 G/100 MLIN BENZENE 1.1 G/100 MLIN CARBON TETRACHLORIDE 0.14 G/100 MLIN METHANOL 3.3 G/100 MLIN WATER 130 PPMIn water 50 mg/l (25 °C). In acetone 70, ethanol, methanol 20, cyclohexanone 140, tetrahydrofuran 340, dimethylformamide 740, chloroform 10, carbon tetrachloride <1 (all in g/l, 25 °C)Solubility in water: none
Corrosivity	Non-corrosive
끓는 점	Sublimes at circa 140 °C/0.1 mm Hg282.6±40.0 °C(Predicted)
Decomposition	When heated to decomposition ... emits toxic fumes of /hydrogen iodide and hydrogen chloride/.
녹는점	212-213 °CCREAM POWDERFAINT PHENOLIC ODORMELTING POINT: 200 °C /TECHNICAL PRODUCT/
증기압	0.00000014 [mmHg]Vapor pressure: 2.77X10-5 mm Hg at 105 °C /Octanoate/Less than 1 mPa at 20 °CVapor pressure, Pa at 20 °C:
Physical Description	Colorless odorless solid[ICSC] Technical product is cream solidDecomposed by sunlight and ultraviolet light[HSDB] Powder[MSDSonline]ODOURLESS COLOURLESS CRYSTALS.
Stability/Shelf Life	PRACTICALLY NON-VOLATILENO DETERIORATION IN LESS THAN 2 YEARS OF STORAGEVery stable to acids and bases. Decomposed by sunlight and UV light.
Dissociation Constants	PK: 3.96
밀도	2.4947 (estimate)
저장 조건	Keep in dark place,Sealed in dry,Room Temperature
pKa(산도 계수)	4.95±0.23(Predicted)
용해도	불용성
BRN	2364041
헨리 상수	1.3×102 mol/(m3Pa) at 25℃, Mackay et al. (2006)
NIST	Benzonitrile, 4-hydroxy-3,5-diiodo-(1689-83-4)
EPA	Ioxynil (1689-83-4)

화학적 성질

beige amorphous powder

안전 및 규제

GHS 분류	DangerH301: Toxic if swallowed [Danger Acute toxicity, oral]H312: Harmful in contact with skin [Warning Acute toxicity, dermal]H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]H331: Toxic if inhaled [Danger Acute toxicity, inhalation]H361d *: Suspected of damaging the unborn child [Warning Reproductive toxicity]H373 : May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P203, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P317, P318, P319, P321, P330, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
규제 정보	04/58/EC, Reg. (EU) 2022/801, Reg. (EU) No 540/2011Ioxynil: Does not have an individual approval but may be used under an appropriate group standard
화재 위험	Combustible. Liquid formulations containing organic solvents may be flammable. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air.
유해성 요약	A mild skin and eye irritantCan be absorbed through skinMay be a developmental toxin, based on animal studies[ICSC] In acute poisoning, workers had vomiting, increase in body temperature, excessive perspiration, elevated thiocyanate in urine, and abnormal liver enzymesNo adverse effects were observed in 90-day 111 ppm oral study with ratsInhibited oxidative phosphorylation in rat liver mitochondria[HSDB] See Benzonitrile.
EC 분류	Symbol: T, NR: 21-23/25-36-48/22-63-50/53S: (1/2)-36/37-45-60-61-63
UN 분류	UN Hazard Class: 6.1UN Pack Group: III
Chemical Dangers	Decomposes on burning. This produces toxic fumes including nitrogen oxides, iodine and cyanide compounds.

용도

3,5-Diiodo-4-hydroxybenzonitrile is used in the preparation of herbicides Bromoxynil and Ioxynil.