AG019DDR

622-42-4 | (Nitromethyl)benzene

AG019DDR

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CAS Number	622-42-4
Catalog Number	AG019DDR(AGN-PC-0WALFA)
Chemical Name	(Nitromethyl)benzene
IUPAC Name	nitromethylbenzene
InChI	InChI=1S/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChI Key	VLZLOWPYUQHHCG-UHFFFAOYSA-N
MDL Number	MFCD00053440
Molecular Formula	C7H7NO2
Molecular Weight	137.1360
NSC Number	3439
SMILES	C(N(=O)=O)c1ccccc1
Synonyms	(Nitromethyl)benzene, 622-42-4, Phenylnitromethane, Benzene, (nitromethyl)-, .alpha.-Nitrotoluene, nitromethylbenzene, Nitrophenylmethane, alpha-Nitrotoluene, Toluene, .alpha.-nitro-, VLZLOWPYUQHHCG-UHFFFAOYSA-N, Nitrophenylmethane (VAN), Phenylnitromethan, Benzene, (nitromethyl)- (9CI), nitromethyl benzene, nitromethyl-benzene, NSC 3439, 1-(nitromethyl)benzene, PubChem16807, AC1L2BLT, TOLUENE,ALPHA-NITRO, SCHEMBL73253, alpha-Nitrotoluene, AldrichCPR, AC1Q5B49, Toluene, alpha-nitro- (8CI), DTXSID7074294, CTK2F3677, NSC3439, NSC-3439, ZINC1666770, 9362AB, ANW-74158, BBL102356, MFCD00053440, STL556156, AKOS005256408, FS-5429, AJ-29038, TR-021392, BB 0260504, FT-0679693, Z-1456, A833669, I01-12581, InChI=1/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H, |A-nitrotoluene, C7H7NO2, C7-H7-N-O2, CID69321, AR-1L0652, 89383-05-1,

Complexity	113
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	137.048g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	137.138g/mol
Monoisotopic Mass	137.048g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	45.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301
Packing Group	Ⅲ
Precautionary statements	P301+P310
UN Code	UN 2811

Certificate of Analysis

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