기본 정보
- 표준 SMILES
O=[N+]([O-])c1cccc(CCl)c1- InChIKey
APGGSERFJKEWFG-UHFFFAOYSA-N- 분자식
- C7H6ClNO2
- 평균 분자량
- 171.58 g/mol
- 단동위원소 질량
- 171.00870611
개요
M-nitrobenzyl chloride is a yellow to brown solid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- alpha-Chloro-m-nitrotoluene
- IUPAC
- 1-(chloromethyl)-3-nitrobenzene
- 영어명
- 3-Nitrobenzyl chloride
- 분자식
- C7H6ClNO2
- 분자량
- 171.58
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
619-23-8- PubChem CID
- 12078
- DTXSID
DTXSID4025743- ChEMBL
CHEMBL1344952- UNII
- OJL133898O
- EC Number
- 210-586-1
- Nikkaji
- J7.042D
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 45.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 146
실험 및 물리화학적 성질
Solubility
less than 1 mg/mL at 72 °F (NTP, 1992)
INSOL IN WATER; SOL IN ALCOHOL, ETHER, BENZENE, ACETIC ACID; VERY SOL IN ETHYL ACETATE, ACETONE
Boiling Point
343 to 361 °F at 30-35 mmHg (NTP, 1992)
175-183 °C @ 30-35 MM HG
Melting Point
113 to 117 °F (NTP, 1992)
45-47 °C
Physical Description
M-nitrobenzyl chloride is a yellow to brown solid. (NTP, 1992)
Pale yellow solid; [HSDB] Tan or yellow crystalline solid; [MSDSonline]
물리화학적 성질
- 녹는점
- 43 · 43-47 °C(lit.)
- 끓는 점
- 85 · 85-87 °C5 mm Hg(lit.)
- 밀도
- 1503 · 1503
- 굴절률
- 1.5577 · 1.5577 (estimate)
- 인화점
- 230 °F · >230 °F
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- 결정질 고체
- 색상
- 밝은 노란색에서 밝은 갈색까지
- 수용성
- 22 · 22&C에서 <0.1g/100mL
- BRN
- 742794 · 742794
- InChI
- 1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
- InChIKey
- APGGSERFJKEWFG-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cccc(CCl)c1
- NIST
- 1 · Benzene, 1-(chloromethyl)-3-nitro-(619-23-8)
- EPA
- 3 · 3-Nitrobenzyl chloride (619-23-8)
화학적 성질
yellow to brown crystalline solid
안전 및 규제
GHS 분류
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Reactivity Profile
A halogenated aromatic nitro compound. Aromatic nitro compounds range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups.
DOT Emergency Guidelines
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Health: TOXIC; inhalation, ingestion, or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Chlorotoluidines; Chlorotoluidines, liquid; Chlorotoluidines, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors, and sewers explosion hazards. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Chlorotoluidines; Chlorotoluidines, liquid; Chlorotoluidines, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas. /Chlorotoluidines; Chlorotoluidines, liquid; Chlorotoluidines, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Chlorotoluidines; Chlorotoluidines, liquid; Chlorotoluidines, solid/
For more DOT Emergency Guidelines (Complete) data for ALPHA-CHLORO-M-NITROTOLUENE (8 total), please visit the HSDB record page.
안전 및 보호
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: You should dampen the solid spill material with acetone, then transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the adsorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
독성 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XS9090000
- ridadr
- UN 3261 8/PG 2
- HS 번호
- 29049090
- risk_code
- 34-36
- hazard_code
- C
- safety_code
- 26-36/37/39-45-27
- 포장분류
- II
- 위험 등급
- 8
- F 고인화성물질
- 4.8-10-19-21
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
- 유해 물질 데이터
- 619-23-8(Hazardous Substances Data)
화학 및 산업
용도 및 제조
응용 분야
용도3-Nitrobenzyl chloride was used in the synthesis of 8-chloropurine.
일반 설명Yellow to brown solid.
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