4-ブロモジフェニルエーテル

4-ブロモジフェニルエーテル · 4-ブロモフェニルフェニルエーテル · p-ブロモジフェニルエーテル · 1-ブロモ-4-フェノキシベンゼン · 4-ブロモフェノキシベンゼン · (4-ブロモフェニル)フェニルエーテル · フェニル(4-ブロモフェニル)エーテル · フェニル4-ブロモフェニルエーテル

https://huagongshe.com/ja/chemical/7565

識別子と物理属性

CAS No.	101-55-3
分子式	C12H9BrO
平均分子量	249.1 g/mol
単同位体質量	247.98368 g/mol
SMILES	Brc1ccc(Oc2ccccc2)cc1
InChIKey	JDUYPUMQALQRCN-UHFFFAOYSA-N
PubChem CID	7565
ChEMBL	CHEMBL1873236
ChEBI	CHEBI:77421
EC No.	202-952-4
DTXSID	DTXSID8023927
現地名	4-ブロモジフェニルエーテル

化学・物理的性質

XLogP	4.4
極性表面積	9.2
水素結合供与体数	0
水素結合受容体数	1
回転可能結合数	2
重原子数	14
形式電荷	0
複雑度	158
密度	1.4208 at 68 °F (NTP, 1992) - Denser than waterwill sink1.6088 @ 20 °C/4 °C1.6088 @ 20°C1.423 g/mL at 25 °C (lit.)
溶解度	Insol in water> 10% in ethyl etherエーテル (West, 1986) および 1,4-ジオキサン、ベンゼン、トルエンなどの他の多くの溶媒に可溶。
引火点	greater than 234 °F (NTP, 1992)>230 °F
沸点	581 °F at 760 mmHg (NTP, 1992)310.1 °C @ 760 MM HGBP: 124-8 °C @ 3-4 mm Hg310.1 °C @760 [mm Hg]305 °C (lit.)
融点	63 °F (NTP, 1992)18.72 °C18 °C (lit.)
蒸気圧	0.0015 [mmHg]0.0015 torr @ 20 °C (calc)0.0015 [mm Hg] @20 °C1.94 x 10-3 mmHg at 25 °C (subcooled liquid, Tittlemier et al., 2002)
屈折率	Index of refraction: 1.6084 @ 20 °Cn20/D 1.607(lit.)
Physical Description	4-bromophenyl phenyl ether appears as liquid. Freezing point 18 °C. Density 1.423 g / cm3. Insoluble or slightly soluble in water.mp = 18.72 deg C[HSDB] Liquidmp = 18 deg C[CAMEO] Colorless liquidmp = 17-18 deg C[MSDSonline]
Kovats Retention Index	16391661.716411669.716521659.31685285.82394
Collision Cross Section	142.5 Å² [M]+ [CCS Type: TIMS, Method: calibration with PAHs]
貯蔵条件	2-8°C
外観・状態	液体
色	Colorless to Almost colorless
BRN	1308972
ヘンリー定数	2.27 at 25 °C (integrated gas-stripping method, GC, Lau et al., 2006)
安定性	安定。可燃性。強力な酸化剤とは相容れない。
InChI	1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
InChIKey	JDUYPUMQALQRCN-UHFFFAOYSA-N
SMILES	Brc1ccc(Oc2ccccc2)cc1
CAS データベース	101-55-3(CAS DataBase Reference)
NISTの化学物質情報	Benzene, 1-bromo-4-phenoxy-(101-55-3)
EPAの化学物質情報	p-Bromophenyl phenyl ether (101-55-3)

化学的特性

light yellow liquid

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 14.3% (3 of 21) of reports.DangerH302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]H317 (28.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]H318 (28.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H400 (66.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (33.3%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]H411 (19%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 21 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 3 of 21 reports by companies.There are 7 notifications provided by 18 of 21 reports by companies with hazard statement code(s).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.
規制情報	Chemical: Benzene, 1-bromo-4-phenoxy-Hazard Traits - BioaccumulationEnvironmental PersistenceEnvironmental toxAuthoritative List - CWA 303(c)CWA 303(d)US EPA NWMP PBTsReport - if used as a fragrance or flavor ingredientS - indicates a substance that is identified in a final Significant New Use Rule.Status: Active Update: 15-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32702The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

GHS 分類

This chemical does not meet GHS hazard criteria for 14.3% (3 of 21) of reports.DangerH302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]H317 (28.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]H318 (28.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H400 (66.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (33.3%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]H411 (19%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 21 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 3 of 21 reports by companies.There are 7 notifications provided by 18 of 21 reports by companies with hazard statement code(s).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.

規制情報

Chemical: Benzene, 1-bromo-4-phenoxy-Hazard Traits - BioaccumulationEnvironmental PersistenceEnvironmental toxAuthoritative List - CWA 303(c)CWA 303(d)US EPA NWMP PBTsReport - if used as a fragrance or flavor ingredientS - indicates a substance that is identified in a final Significant New Use Rule.Status: Active Update: 15-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32702The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

用途

一般的な説明

Liquid. Freezing point 18°C. Density 1.423 g / cm3. Insoluble or slightly soluble in water.