4-(ブロモメチル)-3-メトキシ安息香酸メチル

Methyl 4-(bromomethyl)-3-methoxybenzoate

HCID 2759828

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基本情報

CAS: 70264-94-7
標準SMILES: COC(=O)c1ccc(CBr)c(OC)c1
InChIKey: UXSNXOMMJXTFEG-UHFFFAOYSA-N
分子式: C10H11BrO3
平均分子量: 259.1 g/mol
単同位体質量: 257.98915631

名称と識別子

優先名称: Methyl 4-(bromomethyl)-3-methoxybenzoate
IUPAC: methyl 4-(bromomethyl)-3-methoxybenzoate
現地名: 4-(ブロモメチル)-3-メトキシ安息香酸メチル
英語名: Methyl 4-(bromomethyl)-3-methoxybenzoate
分子式: C10H11BrO3
分子量: 259.1

名称と別名

Methyl 4-(bromomethyl)-3-methoxybenzoate70264-94-7DTXSID70374927RefChem:157565DTXCID50325957615-092-33-methoxy-4-(bromomethyl)benzoic acid methyl esterMFCD00270115methyl 4-bromomethyl-3-methoxybenzoate4-bromomethyl-3-methoxy-benzoic acid methyl estermethyl 4-(bromomethyl)-3-methoxy-benzoate3-methoxy-4-bromomethylbenzoic acid methyl ester

名称をさらに表示

4-(ブロモメチル)-3-メトキシ安息香酸メチル4-(ブロモメチル)-m-アニス酸メチルMETHYL 3-METHOXY-4-BROMOMETHYLBENZOATE)-3-methoxybenzoate4-(bromomethyl)-3-methoxybenzoateMETHYL4-BROMOETHYL-3-METHOXYBENZOATE4-bromethyl-3-methoxymethyl benzoateMETHYL3-METHOXY-4-(BROMOMETHYL)BENZONATEMethyl 4-(bromomethyl)-3-methoxybenzonateMethyl4-(Bromomethyl)-3-methoxybenzoate>

EC 410-310-1Methyl 4-(Bromomethyl)-m-anisatemethyl-4-bromomethyl-3-methoxybenzoateBG-0064methyl 3-methoxy-4-(bromomethyl)benzoateSY020356M23564-bromomethyl-3-methoxybenzoic acid methyl ester

データベース識別子

CAS: 70264-94-7
PubChem CID: 2759828
DTXSID: DTXSID70374927
EC Number: 410-310-1、615-092-3
Nikkaji: J3.381.775D

物性

構造計算による物性

XLogP: 2.3
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 196

物理化学的性質

融点: 92 · 92-94°C
沸点: 324.2 · 324.2±32.0 °C(Predicted)
比重(密度): 1.432 · 1.432
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: Chloroform (Sparingly), Methanol (Slightly)
外見: powder to crystal
色: White to Light yellow
InChI: InChI=1S/C10H11BrO3/c1-13-9-5-7(10(12)14-2)3-4-8(9)6-11/h3-5H,6H2,1-2H3
InChIKey: UXSNXOMMJXTFEG-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(CBr)C(OC)=C1
CAS データベース: 70264 · 70264-94-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H315: Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory InformationStatus: No longer Valid Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4128

Hazard Classes and Categories · 4 件

Skin Irrit. 2 (100%)

Skin irritation - category 2

Skin Irrit. 2

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2918999090
risk_code: 36/37/38-50/53-43-41-38
hazard_code: Xi,N
safety_code: 26-36/37/39-61-60
hazard_class: IRRITANT
packing_group: Ⅲ
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2Skin Sens. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects