CAS 40870-59-5 4-Methyl-3-nitrobenzyl alcohol (HCID 123497)

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Basic information

CAS: 40870-59-5
Standard SMILES: Cc1ccc(CO)cc1[N+](=O)[O-]
InChIKey: URCWIFSXDARYLY-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Names & identifiers

Preferred name: 4-Methyl-3-nitrobenzyl alcohol
IUPAC: (4-methyl-3-nitrophenyl)methanol
English name: 4-Methyl-3-nitrobenzyl alcohol
Molecular formula: C8H9NO3
Molecular weight: 167.16

Names & synonyms

4-Methyl-3-nitrobenzyl alcohol40870-59-5DTXSID80193843EINECS 255-120-84-Methyl-3-nitrobenzenemethanolRefChem:525253DTXCID20116334255-120-8(4-Methyl-3-nitrophenyl)methanolMFCD00007177Benzenemethanol, 4-methyl-3-nitro-(4-Methyl-3-nitro-phenyl)-methanol

Show more names

RARECHEM AL BD 02333-Nitro-4-methylbenzyl alcohol4-Methyl-3-nitrobenzyl alcohol,99%(4-Methyl-3-nitrophenyl)methanol - [M71922]

SCHEMBL715634(4-Methyl-3-nitrophenyl)methanol #AKOS009158782s10877SY157732CS-0061176M2916EN300-156563

Database identifiers

CAS: 40870-59-5
PubChem CID: 123497
DTXSID: DTXSID80193843
UNII: H263GGH7NZ
EC Number: 255-120-8
Nikkaji: J149.929G

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 166

Physicochemical properties

Melting point: 39 · 39-43 °C (lit.)
Boiling point: 195 °C/20mmHg · 195°C/20mmHg(lit.)
Density: 1.272 · 1.272±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 13.83 · 13.83±0.10(Predicted)
color: White to Yellow to Green
InChI: 1S/C8H9NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-4,10H,5H2,1H3
InChIKey: URCWIFSXDARYLY-UHFFFAOYSA-N
SMILES: Cc1ccc(CO)cc1[N+]([O-])=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.