3-Nitrobenzyl alcohol

HCID 69267CAS 619-25-0
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Basic information

Standard SMILES
O=[N+]([O-])c1cccc(CO)c1
InChIKey
CWNPOQFCIIFQDM-UHFFFAOYSA-N
Molecular formula
C7H7NO3
Average molar mass
153.14 g/mol
Monoisotopic mass
153.04259309

Names & identifiers

Preferred name
3-Nitrobenzyl alcohol
IUPAC
(3-nitrophenyl)methanol
English name
3-Nitrobenzyl alcohol
Molecular formula
C7H7NO3
Molecular weight
153.14

Names & synonyms

3-Nitrobenzyl alcohol619-25-0m-Nitrobenzyl alcoholBenzenemethanol, 3-nitro-3-NitrobenzenemethanolBenzyl alcohol, m-nitro-DTXSID0060698F829X990IVNSC-5388RefChem:504489DTXCID1043170210-588-2
Show more names
NOBARARECHEM AL BD 0189m-nitro-benzylalcoho3-Nitrobenzylalkoholm-Nitrobenzenemethanol3-nitro-benzenemethano
(3-Nitrophenyl)methanol3-nitrobenzylalcoholMFCD00007273BRN 2044769(3-Nitro-phenyl)-methanolM-NITROPHENYLMETHANOLNITROBENZYL ALCOHOL, 3-M-(HYDROXYMETHYL)NITROBENZENE

Database identifiers

CAS
619-25-0
PubChem CID
69267
DTXSID
DTXSID0060698
ChEBI
CHEBI:191016
UNII
F829X990IV
EC Number
210-588-2
Nikkaji
J28.536F

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
66.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
11

Experimental & physicochemical properties

Vapor Pressure0.0000858 [mmHg]
Physical DescriptionLiquid; mp = 30-32 deg C; [Sigma-Aldrich MSDS]
Kovats Retention Index1545

Physicochemical properties

Melting point
30 · 30-32 °C(lit.)
Boiling point
175 · 175-180 °C3 mm Hg(lit.)
Density
1.29 g/mL · 1.29 g/mL at 20 °C(lit.)
refractive index
1.573 · 1.5730
Flash point
230 °F · >230 °F
storage temp.
2 · Sealed in dry,2-8°C

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (14.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (28.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 information

Regulatory InformationBenzenemethanol, 3-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (28.6%)；Acute Tox. 4 (14.3%)；Skin Irrit. 2 (85.7%)；Eye Irrit. 2A (85.7%)；Acute Tox. 4 (28.6%)；STOT SE 3 (85.7%)

Regulatory information

Regulatory InformationBenzenemethanol, 3-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

F
10-23
PPE
Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk
3
tsca
TSCA listed
rtecs
DP0657000
hs_code
29062900

Chemistry & industry

Uses & manufacturing

UsesSynthetic Polymer MALDI Matrix Compounds
General Manufacturing InformationBenzenemethanol, 3-nitro-: ACTIVE
Applications · 3 items

Uses3-Nitrobenzyl alcohol is the best substrate for cytosolic alcohol dehydrogenase. 3-Nitrobenzyl alcohol was employed as matrix during fast-atom bombardment mass spectrometry. It was used in isolation of palmitylated peptide fragment from bovine rhodopsin and its characterization by mass spectrometry. It has been used as a liquid matrix for fast atom bombardment[1] and matrix-assisted laser desorption ionization. In electrospray ionization 3-NBA is doped into low surface tension spray solvents to increase analyte charging.

Uses3-NBA has been used as liquid matrix in Ionization in liquid secondary ion mass spectrometry.

General Description3-Nitrobenzyl alcohol is the best substrate for cytosolic alcohol dehydrogenase.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Additional notes

DefinitionChEBI: 3-nitrobenzyl alcohol is a C-nitro compound.

Related reactions

25 records
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Linked notes

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