(니트로메틸)벤젠

(니트로메틸)벤젠 · α-Nitrotoluene · Phenylnitromethane · Benzene, (nitromethyl)- · -Nitrotoluene · A-NITROTOLUENE · ALPHA-NITROTOLUENE · Nitrophenylmethane

식별자 및 물리적 특성

CAS No.	622-42-4
분자식	C7H7NO2
평균 분자량	137.14 g/mol
단동위원소 질량	137.04767847 g/mol
SMILES	O=[N+]([O-])Cc1ccccc1
InChIKey	VLZLOWPYUQHHCG-UHFFFAOYSA-N
PubChem CID	69321
EC No.	806-052-8
DTXSID	DTXSID7074294
현지명	(니트로메틸)벤젠

XLogP	1.8
극성 표면적	45.8
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	1
무거운 원자 수	10
형식 전하	0
복잡도	113
Kovats Retention Index	1152
녹는점	80.7 °C(Solv: ethanol (64-17-5))
끓는 점	251.96°C (rough estimate)
밀도	1.1596
굴절률	1.5323 (estimate)
저장 조건	2-8°C
pKa(산도 계수)	6.93±0.10(Predicted)
물리적 상태	기름
색상	빨간색에서 갈색으로
BRN	1100252
InChI	1S/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey	VLZLOWPYUQHHCG-UHFFFAOYSA-N
SMILES	[N+](=O)([O-])Cc1ccccc1
EPA	.alpha.-Nitrotoluene (622-42-4)

GHS 분류	DangerH301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.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.
Hazard Classes and Categories	Acute Tox. 3 (97.6%)
수질 위해 등급(WGK)	3
운송 번호(UN)	UN 2811 6.1 / PGIII
관세 코드	29042020
위험 문구(R)	20/21/22-36/37/38-25
위험 표시	T
안전 문구(S)	26-36/37/39-45
위험 등급	IRRITANT, TOXICAcute Tox. 3 Oral
저장 분류	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

(Nitromethyl)benzene is used in method for simultaneously measuring nitrogen and oxygen isotope compounds of natural nitrate and nitrite.